6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

C136H155Cl4F6N31O2 — CID 160762797

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 160762797) has the molecular formula C136H155Cl4F6N31O2 and a molecular weight of 2511.75 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 160762797
• Molecular Formula: C136H155Cl4F6N31O2
• Molecular Weight: 2511.75 g/mol
• Exact Mass: 2508.16
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)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)c3cccnc3)cc2c1NC1CCCCC1.CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(NC5CCCCCC5)c4c3)c3cccnc3)NN2)CC1
• InChI: InChI=1S/C35H38ClN7O.C34H44ClN9.C34H43ClN8.C33H30ClF6N7O/c1-6-21-18-37-31-27(30(21)38-20-34(2,3)4)16-23(17-28(31)36)39-32(25-8-7-9-26-24(25)12-15-42(5)33(26)44)29-19-43(41-40-29)35(13-14-35)22-10-11-22;1-34(2,3)43-15-12-27(13-16-43)44-22-30(41-42-44)32(23-9-8-14-37-20-23)40-26-17-28-31(39-25-10-6-4-5-7-11-25)24(19-36)21-38-33(28)29(35)18-26;1-5-23-21-37-33-28(31(23)38-25-11-7-6-8-12-25)18-26(19-29(33)35)39-32(24-10-9-15-36-20-24)30-22-43(41-40-30)27-13-16-42(17-14-27)34(2,3)4;1-5-18-15-41-27-23(26(18)42-17-30(2,3)32(35,36)37)13-19(14-24(27)34)43-28(21-7-6-8-22-20(21)9-12-46(4)29(22)48)25-16-47(45-44-25)31(10-11-31)33(38,39)40/h1,7-9,12,15-19,22,32,39-41H,10-11,13-14,20H2,2-5H3,(H,37,38);8-9,14,17-18,20-22,25,27,32,40-42H,4-7,10-13,15-16H2,1-3H3,(H,38,39);1,9-10,15,18-22,25,27,32,39-41H,6-8,11-14,16-17H2,2-4H3,(H,37,38);1,6-9,12-16,28,43-45H,10-11,17H2,2-4H3,(H,41,42)/t3*32-;28-/m0000/s1
• InChIKey: RYHCMHXWXOUAGM-PNLSDMKXSA-N
• XLogP: 27.04
• TPSA: 357.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2511.75
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 160762797) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)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)c3cccnc3)cc2c1NC1CCCCC1.CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(NC5CCCCCC5)c4c3)c3cccnc3)NN2)CC1.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is RYHCMHXWXOUAGM-PNLSDMKXSA-N. The full InChI is InChI=1S/C35H38ClN7O.C34H44ClN9.C34H43ClN8.C33H30ClF6N7O/c1-6-21-18-37-31-27(30(21)38-20-34(2,3)4)16-23(17-28(31)36)39-32(25-8-7-9-26-24(25)12-15-42(5)33(26)44)29-19-43(41-40-29)35(13-14-35)22-10-11-22;1-34(2,3)43-15-12-27(13-16-43)44-22-30(41-42-44)32(23-9-8-14-37-20-23)40-26-17-28-31(39-25-10-6-4-5-7-11-25)24(19-36)21-38-33(28)29(35)18-26;1-5-23-21-37-33-28(31(23)38-25-11-7-6-8-12-25)18-26(19-29(33)35)39-32(24-10-9-15-36-20-24)30-22-43(41-40-30)27-13-16-42(17-14-27)34(2,3)4;1-5-18-15-41-27-23(26(18)42-17-30(2,3)32(35,36)37)13-19(14-24(27)34)43-28(21-7-6-8-22-20(21)9-12-46(4)29(22)48)25-16-47(45-44-25)31(10-11-31)33(38,39)40/h1,7-9,12,15-19,22,32,39-41H,10-11,13-14,20H2,2-5H3,(H,37,38);8-9,14,17-18,20-22,25,27,32,40-42H,4-7,10-13,15-16H2,1-3H3,(H,38,39);1,9-10,15,18-22,25,27,32,39-41H,6-8,11-14,16-17H2,2-4H3,(H,37,38);1,6-9,12-16,28,43-45H,10-11,17H2,2-4H3,(H,41,42)/t3*32-;28-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2511.75 g/mol, XLogP of 27.04, 30 rotatable bonds, 16 hydrogen bond donors, and 33 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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-cyclohexyl-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 160762797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).