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Isoindoles and derivatives

Organic heterocyclic compounds that consist of a benzene ring fused with a pyrrole ring; these compounds are isomers of indole. Includes compounds that are derived from isoindoles.
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1

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonate Potassium, TRC

CAS: 91893-72-0 Molecular Formula: C10H8KNO5S Molecular Weight (g/mol): 293.34 SMILES: [K+].[O-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O

CAS 91893-72-0
Molecular Weight (g/mol) 293.34
SMILES [K+].[O-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O
Molecular Formula C10H8KNO5S
2

Dialifos, TRC

CAS: 10311-84-9 Molecular Formula: C14 H17 Cl N O4 P S2 Molecular Weight (g/mol): 393.85 Synonym: Phosphorodithioic acid, O,O-diethyl ester, S-ester with N-(2-chloro-1-mercaptoethyl)phthalimide (7CI,8CI),Phthalimide, N-(2-chloro-1-mercaptoethyl)-, S-ester with O,O-diethyl phosphorodithioate (8CI),Dialifor,Dialifos,Dialiphor,Dialiphos,Hercules 14503,O,O-Diethyl S-(2-chloro-1-phthalimidoethyl) phosphorodithioate,S-(2-Chloro-1-phthalimidoethyl) O,O-diethyl phosphorodithioate,Torak IUPAC Name: 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione SMILES: CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O

CAS 10311-84-9
Molecular Weight (g/mol) 393.85
SMILES CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
Synonym Phosphorodithioic acid, O,O-diethyl ester, S-ester with N-(2-chloro-1-mercaptoethyl)phthalimide (7CI,8CI),Phthalimide, N-(2-chloro-1-mercaptoethyl)-, S-ester with O,O-diethyl phosphorodithioate (8CI),Dialifor,Dialifos,Dialiphor,Dialiphos,Hercules 14503,O,O-Diethyl S-(2-chloro-1-phthalimidoethyl) phosphorodithioate,S-(2-Chloro-1-phthalimidoethyl) O,O-diethyl phosphorodithioate,Torak
IUPAC Name 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
Molecular Formula C14 H17 Cl N O4 P S2
3

3-Phthalimidopropanoyl Chloride (Technical Grade), TRC

CAS: 17137-11-0 Molecular Formula: C11H8ClNO3 Molecular Weight (g/mol): 237.64 Synonym: 3-Phthalimidopropionyl Chloride,3-Phthalimidoylpropionyl Chloride,Phthaloyl-beta-alanyl Chloride,beta-Phthalimidopropionic Acid Chloride,3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)propionyl Chloride,3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl Chloride IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)propanoyl chloride SMILES: ClC(=O)CCN1C(=O)c2ccccc2C1=O

CAS 17137-11-0
Molecular Weight (g/mol) 237.64
SMILES ClC(=O)CCN1C(=O)c2ccccc2C1=O
Synonym 3-Phthalimidopropionyl Chloride,3-Phthalimidoylpropionyl Chloride,Phthaloyl-beta-alanyl Chloride,beta-Phthalimidopropionic Acid Chloride,3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)propionyl Chloride,3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl Chloride
IUPAC Name 3-(1,3-dioxoisoindol-2-yl)propanoyl chloride
Molecular Formula C11H8ClNO3
4

N,N'-Thiodiphthalimide (>90%), TRC

CAS: 7764-29-6 Molecular Formula: C16 H8 N2 O4 S Molecular Weight (g/mol): 324.31 Synonym: 2,2'-thiobis(isoindoline-1,3-dione),N,N'-thiodi Phthalimide,2,2'-Thiobis[1H-isoindole-1,3(2H)-dione],N,N'-Thiobisphthalimide IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)sulfanylisoindole-1,3-dione SMILES: O=C1N(SN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc14

CAS 7764-29-6
Molecular Weight (g/mol) 324.31
SMILES O=C1N(SN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc14
Synonym 2,2'-thiobis(isoindoline-1,3-dione),N,N'-thiodi Phthalimide,2,2'-Thiobis[1H-isoindole-1,3(2H)-dione],N,N'-Thiobisphthalimide
IUPAC Name 2-(1,3-dioxoisoindol-2-yl)sulfanylisoindole-1,3-dione
Molecular Formula C16 H8 N2 O4 S
5

Pigment Green 7 (Technical Grade), TRC

CAS: 1328-53-6 Molecular Formula: C32Cl16CuN8 Molecular Weight (g/mol): 1127.19 SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C2=C3/N=C\4C5=C(Cl)C(Cl)=C(Cl)C(Cl)=C5C(=N4)N=C6C7=C(Cl)C(Cl)=C(Cl)C(Cl)=C7C8=NC(=N9)C%10=C(Cl)C(Cl)=C(Cl)C(Cl)=C%10C9=NC(=C12)N3[Cu]N68

CAS 1328-53-6
Molecular Weight (g/mol) 1127.19
SMILES ClC1=C(Cl)C(Cl)=C(Cl)C2=C3/N=C\4C5=C(Cl)C(Cl)=C(Cl)C(Cl)=C5C(=N4)N=C6C7=C(Cl)C(Cl)=C(Cl)C(Cl)=C7C8=NC(=N9)C%10=C(Cl)C(Cl)=C(Cl)C(Cl)=C%10C9=NC(=C12)N3[Cu]N68
Molecular Formula C32Cl16CuN8
6

Falipamil, TRC

CAS: 77862-92-1 Molecular Formula: C24H32N2O5 Molecular Weight (g/mol): 428.52 Synonym: 2-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-2,3-dihydro-5,6-dimethoxy-1H-isoindol-1-one,AQ-A 39; SMILES: COc1ccc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC

CAS 77862-92-1
Molecular Weight (g/mol) 428.52
SMILES COc1ccc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC
Synonym 2-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-2,3-dihydro-5,6-dimethoxy-1H-isoindol-1-one,AQ-A 39;
Molecular Formula C24H32N2O5
7

Chloro Chlorthalidone, TRC

CAS: 16289-13-7 Molecular Formula: C14 H9 Cl2 N O2 Molecular Weight (g/mol): 294.13 Synonym: 1H-Isoindol-1-one, 3-(3,4-dichlorophenyl)-2,3-dihydro-3-hydroxy-,Phthalimidine, 3-(3,4-dichlorophenyl)-3-hydroxy- (7CI,8CI),(3RS)-3-(3,4-Dichlorophenyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one,3-(3,4-Dichlorophenyl)-3-hydroxy-isoindolin-1-one IUPAC Name: 3-(3,4-dichlorophenyl)-3-hydroxy-2H-isoindol-1-one SMILES: OC1(NC(=O)c2ccccc12)c3ccc(Cl)c(Cl)c3

CAS 16289-13-7
Molecular Weight (g/mol) 294.13
SMILES OC1(NC(=O)c2ccccc12)c3ccc(Cl)c(Cl)c3
Synonym 1H-Isoindol-1-one, 3-(3,4-dichlorophenyl)-2,3-dihydro-3-hydroxy-,Phthalimidine, 3-(3,4-dichlorophenyl)-3-hydroxy- (7CI,8CI),(3RS)-3-(3,4-Dichlorophenyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one,3-(3,4-Dichlorophenyl)-3-hydroxy-isoindolin-1-one
IUPAC Name 3-(3,4-dichlorophenyl)-3-hydroxy-2H-isoindol-1-one
Molecular Formula C14 H9 Cl2 N O2
8

3-Dehydroxy Chlorthalidone, TRC

CAS: 82875-49-8 Molecular Formula: C14 H11 Cl N2 O3 S Molecular Weight (g/mol): 322.77 Synonym: Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-3-oxo-1H-isoindol-1-yl)-,2-Chloro-5-(2,3-dihydro-3-oxo-1H-isoindol-1-yl)benzenesulfonamide,2-Chloro-5-[(1RS)-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide,3-Dehydroxy Chlorthalidone,Chlortalidone Imp. E (EP) IUPAC Name: 2-chloro-5-(3-oxo-1,2-dihydroisoindol-1-yl)benzenesulfonamide SMILES: NS(=O)(=O)c1cc(ccc1Cl)C2NC(=O)c3ccccc23

CAS 82875-49-8
Molecular Weight (g/mol) 322.77
SMILES NS(=O)(=O)c1cc(ccc1Cl)C2NC(=O)c3ccccc23
Synonym Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-3-oxo-1H-isoindol-1-yl)-,2-Chloro-5-(2,3-dihydro-3-oxo-1H-isoindol-1-yl)benzenesulfonamide,2-Chloro-5-[(1RS)-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide,3-Dehydroxy Chlorthalidone,Chlortalidone Imp. E (EP)
IUPAC Name 2-chloro-5-(3-oxo-1,2-dihydroisoindol-1-yl)benzenesulfonamide
Molecular Formula C14 H11 Cl N2 O3 S
9

4-Nitrothalidomide, TRC

CAS: 19171-18-7 Molecular Formula: C13H9N3O6 Molecular Weight (g/mol): 303.23 Synonym: 2-(2,6-Dioxo-3-piperidinyl)-4-nitro-1H-isoindole-1,3(2H)-dione,2-(2,6-Dioxopiperidin-3-yl)-4-nitro-isoindole-1,3-dione,4-Nitro-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione; IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-nitroisoindole-1,3-dione SMILES: [O-][N+](=O)c1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

CAS 19171-18-7
Molecular Weight (g/mol) 303.23
SMILES [O-][N+](=O)c1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Synonym 2-(2,6-Dioxo-3-piperidinyl)-4-nitro-1H-isoindole-1,3(2H)-dione,2-(2,6-Dioxopiperidin-3-yl)-4-nitro-isoindole-1,3-dione,4-Nitro-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione;
IUPAC Name 2-(2,6-dioxopiperidin-3-yl)-4-nitroisoindole-1,3-dione
Molecular Formula C13H9N3O6
10

1,2,3,6-Tetrahydrophthalimide, TRC

CAS: 85-40-5 Molecular Formula: C8 H9 N O2 Molecular Weight (g/mol): 151.16 Synonym: 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-,4-Cyclohexene-1,2-dicarboximide (6CI,7CI,8CI),3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione,1,2,3,6-Tetrahydrophthalimide,2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione,3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one,3a,4,7,7a-Tetrahydroisoindole-1,3-dione,NSC 59011,THPI,Tetrahydrophthalic acid imide,Tetrahydrophthalimide,δ4-Tetrahydrophthalimide,1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-,4-Cyclohexene-1,2-dicarboximide (6CI,7CI,8CI),3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione,1,2,3,6-Tetrahydrophthalimide,2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione,3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one,3a,4,7,7a-Tetrahydroisoindole-1,3-dione,NSC 59011,THPI,Tetrahydrophthalic acid imide,Tetrahydrophthalimide,δ4-Tetrahydrophthalimide IUPAC Name: 3a,4,7,7a-tetrahydroisoindole-1,3-dione SMILES: O=C1NC(=O)C2CC=CCC12

CAS 85-40-5
Molecular Weight (g/mol) 151.16
SMILES O=C1NC(=O)C2CC=CCC12
Synonym 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-,4-Cyclohexene-1,2-dicarboximide (6CI,7CI,8CI),3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione,1,2,3,6-Tetrahydrophthalimide,2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione,3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one,3a,4,7,7a-Tetrahydroisoindole-1,3-dione,NSC 59011,THPI,Tetrahydrophthalic acid imide,Tetrahydrophthalimide,δ4-Tetrahydrophthalimide,1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-,4-Cyclohexene-1,2-dicarboximide (6CI,7CI,8CI),3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione,1,2,3,6-Tetrahydrophthalimide,2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione,3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one,3a,4,7,7a-Tetrahydroisoindole-1,3-dione,NSC 59011,THPI,Tetrahydrophthalic acid imide,Tetrahydrophthalimide,δ4-Tetrahydrophthalimide
IUPAC Name 3a,4,7,7a-tetrahydroisoindole-1,3-dione
Molecular Formula C8 H9 N O2
11

Trehalulose, TRC

CAS: 51411-23-5 Molecular Formula: C12H22O11 Molecular Weight (g/mol): 342.3 Synonym: 1-O-alpha-D-Glucopyranosyl-D-fructose,1-O-alpha-D-Glucosylfructose,Mildear;Mildear 75,Trehalulose,Vitalose IUPAC Name: (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

CAS 51411-23-5
Molecular Weight (g/mol) 342.3
SMILES OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Synonym 1-O-alpha-D-Glucopyranosyl-D-fructose,1-O-alpha-D-Glucosylfructose,Mildear;Mildear 75,Trehalulose,Vitalose
IUPAC Name (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
Molecular Formula C12H22O11
12

Chlorthalidone, TRC

CAS: 77-36-1 Molecular Formula: C14 H11 Cl N2 O4 S Molecular Weight (g/mol): 338.77 Synonym: Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-,Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)- (6CI,8CI),2-Chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide,(±)-Chlorthalidone,(±)-Hygroton,1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxy-isoindolinum,1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline,1-keto-3-(3'-Sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline,2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide,2-Chloro-5-(3-hydroxy-1-oxoisoindol-3-yl)benzenesulfonamide,3-(4'-Chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine,3-Hydroxy-3-[4-chloro-3-sulfamylphenyl]phthalimidine,Chlorothalidone,Chlortalidone,Chlorthalidon,Chlorthalidone,Demi-Regroton,G 33182,Higroton,Higrotona,Hygroton,Igroton,Isoren,NSC 69200,Natriuran,Oradil,Oxodolin,Phthalamudine,Racemic chlorthalidone,Renon,Saluretin,Thalitone,ZINC 00020253,Zambesil IUPAC Name: 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide SMILES: NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23

CAS 77-36-1
Molecular Weight (g/mol) 338.77
SMILES NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
Synonym Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-,Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)- (6CI,8CI),2-Chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide,(±)-Chlorthalidone,(±)-Hygroton,1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxy-isoindolinum,1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline,1-keto-3-(3'-Sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline,2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide,2-Chloro-5-(3-hydroxy-1-oxoisoindol-3-yl)benzenesulfonamide,3-(4'-Chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine,3-Hydroxy-3-[4-chloro-3-sulfamylphenyl]phthalimidine,Chlorothalidone,Chlortalidone,Chlorthalidon,Chlorthalidone,Demi-Regroton,G 33182,Higroton,Higrotona,Hygroton,Igroton,Isoren,NSC 69200,Natriuran,Oradil,Oxodolin,Phthalamudine,Racemic chlorthalidone,Renon,Saluretin,Thalitone,ZINC 00020253,Zambesil
IUPAC Name 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
Molecular Formula C14 H11 Cl N2 O4 S
13

3-(p-Chlorophenyl)-3-hydroxyphthalimidine, TRC

CAS: 956-92-3 Molecular Formula: C14 H10 Cl N O2 Molecular Weight (g/mol): 259.69 Synonym: 3-(4-Chlorophenyl)-2,3-dihydro-3-hydroxy-1H-isoindol-1-one,C 3/76,Chlorthalidone Impurity J IUPAC Name: 3-(4-chlorophenyl)-3-hydroxy-isoindolin-1-one SMILES: OC1(NC(=O)c2ccccc12)c3ccc(Cl)cc3

CAS 956-92-3
Molecular Weight (g/mol) 259.69
SMILES OC1(NC(=O)c2ccccc12)c3ccc(Cl)cc3
Synonym 3-(4-Chlorophenyl)-2,3-dihydro-3-hydroxy-1H-isoindol-1-one,C 3/76,Chlorthalidone Impurity J
IUPAC Name 3-(4-chlorophenyl)-3-hydroxy-isoindolin-1-one
Molecular Formula C14 H10 Cl N O2
14

BAY 41-2272, TRC

CAS: 256376-24-6 Molecular Formula: C20H17FN6 Molecular Weight (g/mol): 360.39 Synonym: BAY 41-2272,5-Cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamine IUPAC Name: 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine SMILES: Nc1nc(ncc1C2CC2)c3nn(Cc4ccccc4F)c5ncccc35

CAS 256376-24-6
Molecular Weight (g/mol) 360.39
SMILES Nc1nc(ncc1C2CC2)c3nn(Cc4ccccc4F)c5ncccc35
Synonym BAY 41-2272,5-Cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamine
IUPAC Name 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine
Molecular Formula C20H17FN6