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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile

C140H155Cl5FN31O3S — CID 159396406

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 159396406) has the molecular formula C140H155Cl5FN31O3S and a molecular weight of 2548.32 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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile.

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 159396406
• Molecular Formula: C140H155Cl5FN31O3S
• Molecular Weight: 2548.32 g/mol
• Exact Mass: 2544.11
• 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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3C)cc2c1N[C@H](CC)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4csc5c4CCN(C4COC4)C5)cc23)c(F)c1Cl
• InChI: InChI=1S/C38H47ClN8O.C38H45ClN8.C34H36ClN7O.C30H27Cl2FN8OS/c1-9-24-21-40-34-30(33(24)41-23-37(2,3)4)19-25(20-31(34)39)42-35(28-11-10-12-29-27(28)15-16-45(8)36(29)48)32-22-47(44-43-32)26-13-17-46(18-14-26)38(5,6)7;1-7-26-23-41-36-31(35(26)43-33(8-2)27-13-10-9-11-14-27)21-28(22-32(36)39)42-37(30-15-12-18-40-25(30)3)34-24-47(45-44-34)29-16-19-46(20-17-29)38(4,5)6;1-6-21-17-36-30-26(29(21)37-19-33(2,3)4)12-22(13-27(30)35)38-31(28-18-42(40-39-28)34-14-20(15-34)16-34)24-8-7-9-25-23(24)10-11-41(5)32(25)43;1-15-2-3-23(27(33)26(15)32)38-28-16(8-34)9-35-29-20(28)6-17(7-22(29)31)37-30(24-10-36-40-39-24)21-14-43-25-11-41(5-4-19(21)25)18-12-42-13-18/h1,10-12,15-16,19-22,26,35,42-44H,13-14,17-18,23H2,2-8H3,(H,40,41);1,9-15,18,21-24,29,33,37,42,44-45H,8,16-17,19-20H2,2-6H3,(H,41,43);1,7-13,17-18,20,31,38-40H,14-16,19H2,2-5H3,(H,36,37);2-3,6-7,9-10,14,18,30,36-37,39-40H,4-5,11-13H2,1H3,(H,35,38)/t35-;33-,37+;20?,31-,34?;30-/m0100/s1
• InChIKey: LMTUPAKOAVLQIZ-LRHMZQTNSA-N
• XLogP: 26.56
• TPSA: 365.42 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2548.32
LogP ≤ 5	26.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile (CID 159396406) 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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile.

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3C)cc2c1N[C@H](CC)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4csc5c4CCN(C4COC4)C5)cc23)c(F)c1Cl.

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is LMTUPAKOAVLQIZ-LRHMZQTNSA-N. The full InChI is InChI=1S/C38H47ClN8O.C38H45ClN8.C34H36ClN7O.C30H27Cl2FN8OS/c1-9-24-21-40-34-30(33(24)41-23-37(2,3)4)19-25(20-31(34)39)42-35(28-11-10-12-29-27(28)15-16-45(8)36(29)48)32-22-47(44-43-32)26-13-17-46(18-14-26)38(5,6)7;1-7-26-23-41-36-31(35(26)43-33(8-2)27-13-10-9-11-14-27)21-28(22-32(36)39)42-37(30-15-12-18-40-25(30)3)34-24-47(45-44-34)29-16-19-46(20-17-29)38(4,5)6;1-6-21-17-36-30-26(29(21)37-19-33(2,3)4)12-22(13-27(30)35)38-31(28-18-42(40-39-28)34-14-20(15-34)16-34)24-8-7-9-25-23(24)10-11-41(5)32(25)43;1-15-2-3-23(27(33)26(15)32)38-28-16(8-34)9-35-29-20(28)6-17(7-22(29)31)37-30(24-10-36-40-39-24)21-14-43-25-11-41(5-4-19(21)25)18-12-42-13-18/h1,10-12,15-16,19-22,26,35,42-44H,13-14,17-18,23H2,2-8H3,(H,40,41);1,9-15,18,21-24,29,33,37,42,44-45H,8,16-17,19-20H2,2-6H3,(H,41,43);1,7-13,17-18,20,31,38-40H,14-16,19H2,2-5H3,(H,36,37);2-3,6-7,9-10,14,18,30,36-37,39-40H,4-5,11-13H2,1H3,(H,35,38)/t35-;33-,37+;20?,31-,34?;30-/m0100/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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?

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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 2548.32 g/mol, XLogP of 26.56, 30 rotatable bonds, 17 hydrogen bond donors, and 35 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-methylisoquinolin-1-one;5-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159396406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).