6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

C134H147Cl5FN33O2 — CID 160986918

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 160986918) has the molecular formula C134H147Cl5FN33O2 and a molecular weight of 2448.14 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 160986918
• Molecular Formula: C134H147Cl5FN33O2
• Molecular Weight: 2448.14 g/mol
• Exact Mass: 2444.08
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4C)cc23)cc1Cl.Cc1cncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4)cc23)c1
• InChI: InChI=1S/C35H39Cl2N9.C33H35ClFN7O.C33H37ClN10.C33H36ClN7O/c1-21-8-9-24(16-29(21)36)41-32-23(18-38)19-40-33-28(32)15-25(17-30(33)37)42-34(27-7-6-12-39-22(27)2)31-20-46(44-43-31)26-10-13-45(14-11-26)35(3,4)5;1-6-20-16-36-29-25(28(20)37-19-32(2,3)4)14-21(15-26(29)34)38-30(27-17-42(40-39-27)33(18-35)11-12-33)23-8-7-9-24-22(23)10-13-41(5)31(24)43;1-21-12-25(19-37-16-21)40-30-23(15-35)18-38-32-27(30)13-24(14-28(32)34)39-31(22-6-5-9-36-17-22)29-20-44(42-41-29)26-7-10-43(11-8-26)33(2,3)4;1-7-20-17-35-29-25(28(20)36-19-32(2,3)4)15-21(16-26(29)34)37-30(27-18-41(39-38-27)33(5)12-13-33)23-9-8-10-24-22(23)11-14-40(6)31(24)42/h6-9,12,15-17,19-20,26,34,42-44H,10-11,13-14H2,1-5H3,(H,40,41);1,7-10,13-17,30,38-40H,11-12,18-19H2,2-5H3,(H,36,37);5-6,9,12-14,16-20,26,31,39,41-42H,7-8,10-11H2,1-4H3,(H,38,40);1,8-11,14-18,30,37-39H,12-13,19H2,2-6H3,(H,35,36)/t34-;30-;31-;30-/m0000/s1
• InChIKey: TUCDNBAGWIEGKT-JJLIERSESA-N
• XLogP: 25.99
• TPSA: 393.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2448.14
LogP ≤ 5	25.99
H-Bond Donors ≤ 5	16
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 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 160986918) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4C)cc23)cc1Cl.Cc1cncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4)cc23)c1.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is TUCDNBAGWIEGKT-JJLIERSESA-N. The full InChI is InChI=1S/C35H39Cl2N9.C33H35ClFN7O.C33H37ClN10.C33H36ClN7O/c1-21-8-9-24(16-29(21)36)41-32-23(18-38)19-40-33-28(32)15-25(17-30(33)37)42-34(27-7-6-12-39-22(27)2)31-20-46(44-43-31)26-10-13-45(14-11-26)35(3,4)5;1-6-20-16-36-29-25(28(20)37-19-32(2,3)4)14-21(15-26(29)34)38-30(27-17-42(40-39-27)33(18-35)11-12-33)23-8-7-9-24-22(23)10-13-41(5)31(24)43;1-21-12-25(19-37-16-21)40-30-23(15-35)18-38-32-27(30)13-24(14-28(32)34)39-31(22-6-5-9-36-17-22)29-20-44(42-41-29)26-7-10-43(11-8-26)33(2,3)4;1-7-20-17-35-29-25(28(20)36-19-32(2,3)4)15-21(16-26(29)34)37-30(27-18-41(39-38-27)33(5)12-13-33)23-9-8-10-24-22(23)11-14-40(6)31(24)42/h6-9,12,15-17,19-20,26,34,42-44H,10-11,13-14H2,1-5H3,(H,40,41);1,7-10,13-17,30,38-40H,11-12,18-19H2,2-5H3,(H,36,37);5-6,9,12-14,16-20,26,31,39,41-42H,7-8,10-11H2,1-4H3,(H,38,40);1,8-11,14-18,30,37-39H,12-13,19H2,2-6H3,(H,35,36)/t34-;30-;31-;30-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2448.14 g/mol, XLogP of 25.99, 29 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-[(5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 160986918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).