8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C121H124Cl3F8N31O — CID 159715735

About 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159715735) has the molecular formula C121H124Cl3F8N31O and a molecular weight of 2286.88 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159715735
• Molecular Formula: C121H124Cl3F8N31O
• Molecular Weight: 2286.88 g/mol
• Exact Mass: 2283.95
• IUPAC Name: 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccn4nccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccn(C)c3=O)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C31H32ClN7.C31H31F2N9.C30H30ClF3N8.C29H31ClF3N7O/c1-5-19-16-34-29-25(28(19)35-18-31(2,3)4)13-21(14-26(29)32)36-30(27-17-39(38-37-27)22-9-10-22)24-8-6-7-20-15-33-12-11-23(20)24;1-5-19-16-35-27-20(15-34)13-21(14-23(27)26(19)36-18-30(2,3)4)38-28(22-7-6-12-41-25(22)8-11-37-41)24-17-42(40-39-24)31(9-10-31)29(32)33;1-5-18-14-36-27-21(25(18)37-17-28(2,3)4)12-20(13-22(27)31)38-26(19-6-7-24-35-10-11-41(24)15-19)23-16-42(40-39-23)29(8-9-29)30(32,33)34;1-6-17-14-34-24-20(23(17)35-16-27(2,3)4)12-18(13-21(24)30)36-25(19-8-7-11-39(5)26(19)41)22-15-40(38-37-22)28(9-10-28)29(31,32)33/h1,6-8,11-17,22,30,36-38H,9-10,18H2,2-4H3,(H,34,35);1,6-8,11-14,16-17,28-29,38-40H,9-10,18H2,2-4H3,(H,35,36);1,6-7,10-16,26,38-40H,8-9,17H2,2-4H3,(H,36,37);1,7-8,11-15,25,36-38H,9-10,16H2,2-5H3,(H,34,35)/t30-;28-;26-;25-/m0000/s1
• InChIKey: MZKDDWSEWQNJNR-YUAZLCSVSA-N
• XLogP: 23.50
• TPSA: 350.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2286.88
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159715735) is 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccn4nccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccn(C)c3=O)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is MZKDDWSEWQNJNR-YUAZLCSVSA-N. The full InChI is InChI=1S/C31H32ClN7.C31H31F2N9.C30H30ClF3N8.C29H31ClF3N7O/c1-5-19-16-34-29-25(28(19)35-18-31(2,3)4)13-21(14-26(29)32)36-30(27-17-39(38-37-27)22-9-10-22)24-8-6-7-20-15-33-12-11-23(20)24;1-5-19-16-35-27-20(15-34)13-21(14-23(27)26(19)36-18-30(2,3)4)38-28(22-7-6-12-41-25(22)8-11-37-41)24-17-42(40-39-24)31(9-10-31)29(32)33;1-5-18-14-36-27-21(25(18)37-17-28(2,3)4)12-20(13-22(27)31)38-26(19-6-7-24-35-10-11-41(24)15-19)23-16-42(40-39-23)29(8-9-29)30(32,33)34;1-6-17-14-34-24-20(23(17)35-16-27(2,3)4)12-18(13-21(24)30)36-25(19-8-7-11-39(5)26(19)41)22-15-40(38-37-22)28(9-10-28)29(31,32)33/h1,6-8,11-17,22,30,36-38H,9-10,18H2,2-4H3,(H,34,35);1,6-8,11-14,16-17,28-29,38-40H,9-10,18H2,2-4H3,(H,35,36);1,6-7,10-16,26,38-40H,8-9,17H2,2-4H3,(H,36,37);1,7-8,11-15,25,36-38H,9-10,16H2,2-5H3,(H,34,35)/t30-;28-;26-;25-/m0000/s1.

What are the key properties of 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2286.88 g/mol, XLogP of 23.50, 29 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;3-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylpyridin-2-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-pyrazolo[1,5-a]pyridin-4-ylmethyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159715735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).