5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

C129H128Cl6F6N30O3S — CID 158241368

About 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (PubChem CID 158241368) has the molecular formula C129H128Cl6F6N30O3S and a molecular weight of 2505.42 g/mol. Its IUPAC name is 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
• PubChem CID: 158241368
• Molecular Formula: C129H128Cl6F6N30O3S
• Molecular Weight: 2505.42 g/mol
• Exact Mass: 2500.85
• IUPAC Name: 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(CC(F)(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C(C)C)ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4csc5c4CCNC5)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C(C)C)NN2)cn1
• InChI: InChI=1S/C36H40ClN7O.C34H32ClF6N7O.C30H28Cl2N8OS.C29H28Cl2N8/c1-7-23-18-38-32-28(31(23)39-20-35(4,5)6)13-24(14-29(32)37)40-33(30-19-44(42-41-30)36-15-22(16-36)17-36)26-9-8-10-27-25(26)11-12-43(21(2)3)34(27)45;1-5-19-15-42-28-24(27(19)43-17-31(2,3)4)13-20(14-25(28)35)44-29(26-16-48(46-45-26)32(10-11-32)34(39,40)41)22-7-6-8-23-21(22)9-12-47(30(23)49)18-33(36,37)38;1-16-2-3-18(7-24(16)31)36-28-17(9-33)10-35-29-22(28)6-19(8-25(29)32)37-30(23-15-42-27-11-34-5-4-21(23)27)26-12-40(39-38-26)20-13-41-14-20;1-16(2)39-15-26(37-38-39)28(19-7-6-18(4)33-13-19)36-22-9-23-27(35-21-8-5-17(3)24(30)10-21)20(12-32)14-34-29(23)25(31)11-22/h1,8-14,18-19,21-22,33,40-42H,15-17,20H2,2-6H3,(H,38,39);1,6-9,12-16,29,44-46H,10-11,17-18H2,2-4H3,(H,42,43);2-3,6-8,10,12,15,20,30,34,37-39H,4-5,11,13-14H2,1H3,(H,35,36);5-11,13-16,28,36-38H,1-4H3,(H,34,35)/t22?,33-,36?;29-;30-;28-/m0000/s1
• InChIKey: GFORTHKQDJHSLI-GWQLWWHYSA-N
• XLogP: 27.50
• TPSA: 382.73 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2505.42
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?

The IUPAC name of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (CID 158241368) is 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.

What is the SMILES notation for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?

The canonical SMILES for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(CC(F)(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C(C)C)ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4csc5c4CCNC5)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C(C)C)NN2)cn1.

What is the InChIKey of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?

The InChIKey is GFORTHKQDJHSLI-GWQLWWHYSA-N. The full InChI is InChI=1S/C36H40ClN7O.C34H32ClF6N7O.C30H28Cl2N8OS.C29H28Cl2N8/c1-7-23-18-38-32-28(31(23)39-20-35(4,5)6)13-24(14-29(32)37)40-33(30-19-44(42-41-30)36-15-22(16-36)17-36)26-9-8-10-27-25(26)11-12-43(21(2)3)34(27)45;1-5-19-15-42-28-24(27(19)43-17-31(2,3)4)13-20(14-25(28)35)44-29(26-16-48(46-45-26)32(10-11-32)34(39,40)41)22-7-6-8-23-21(22)9-12-47(30(23)49)18-33(36,37)38;1-16-2-3-18(7-24(16)31)36-28-17(9-33)10-35-29-22(28)6-19(8-25(29)32)37-30(23-15-42-27-11-34-5-4-21(23)27)26-12-40(39-38-26)20-13-41-14-20;1-16(2)39-15-26(37-38-39)28(19-7-6-18(4)33-13-19)36-22-9-23-27(35-21-8-5-17(3)24(30)10-21)20(12-32)14-34-29(23)25(31)11-22/h1,8-14,18-19,21-22,33,40-42H,15-17,20H2,2-6H3,(H,38,39);1,6-9,12-16,29,44-46H,10-11,17-18H2,2-4H3,(H,42,43);2-3,6-8,10,12,15,20,30,34,37-39H,4-5,11,13-14H2,1H3,(H,35,36);5-11,13-16,28,36-38H,1-4H3,(H,34,35)/t22?,33-,36?;29-;30-;28-/m0000/s1.

What are the key properties of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?

5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one has a molecular weight of 2505.42 g/mol, XLogP of 27.50, 30 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-propan-2-ylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is sourced from PubChem (CID 158241368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).