8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C118H118Cl3F6N31O2 — CID 158552816

About 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158552816) has the molecular formula C118H118Cl3F6N31O2 and a molecular weight of 2222.80 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158552816
• Molecular Formula: C118H118Cl3F6N31O2
• Molecular Weight: 2222.80 g/mol
• Exact Mass: 2219.91
• IUPAC Name: 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]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)c3ccnn3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCF)NN3)c3cccnc3)cc2c1N[C@@H](CC)c1ccccc1.COCC[C@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc12)c1ccccc1
• InChI: InChI=1S/C32H31ClF3N7O.C30H29ClFN7.C28H27ClN8O.C28H31F2N9/c1-5-18-15-38-27-23(26(18)39-17-30(2,3)4)13-19(14-24(27)33)40-28(21-7-6-8-22-20(21)9-12-37-29(22)44)25-16-43(42-41-25)31(10-11-31)32(34,35)36;1-3-20-18-34-30-24(28(20)36-26(4-2)21-9-6-5-7-10-21)15-23(16-25(30)31)35-29(22-11-8-13-33-17-22)27-19-39(14-12-32)38-37-27;1-38-11-9-24(18-6-3-2-4-7-18)35-26-20(14-30)16-32-28-22(26)12-21(13-23(28)29)34-27(25-17-33-37-36-25)19-8-5-10-31-15-19;1-6-17-14-32-24-18(13-31)11-19(12-20(24)23(17)33-16-27(2,3)4)35-25(22-7-10-34-38(22)5)21-15-39(37-36-21)28(8-9-28)26(29)30/h1,6-9,12-16,28,40-42H,10-11,17H2,2-4H3,(H,37,44)(H,38,39);1,5-11,13,15-19,26,29,35,37-38H,4,12,14H2,2H3,(H,34,36);2-8,10,12-13,15-17,24,27,33-34,36-37H,9,11H2,1H3,(H,32,35);1,7,10-12,14-15,25-26,35-37H,8-9,16H2,2-5H3,(H,32,33)/t28-;26-,29-;24-,27-;25-/m0001/s1
• InChIKey: HPXVOSXKBDPFEE-YYDZTYQRSA-N
• XLogP: 22.05
• TPSA: 399.06 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.80
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	18
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-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158552816) is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]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)c3ccnn3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCF)NN3)c3cccnc3)cc2c1N[C@@H](CC)c1ccccc1.COCC[C@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc12)c1ccccc1.

What is the InChIKey of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is HPXVOSXKBDPFEE-YYDZTYQRSA-N. The full InChI is InChI=1S/C32H31ClF3N7O.C30H29ClFN7.C28H27ClN8O.C28H31F2N9/c1-5-18-15-38-27-23(26(18)39-17-30(2,3)4)13-19(14-24(27)33)40-28(21-7-6-8-22-20(21)9-12-37-29(22)44)25-16-43(42-41-25)31(10-11-31)32(34,35)36;1-3-20-18-34-30-24(28(20)36-26(4-2)21-9-6-5-7-10-21)15-23(16-25(30)31)35-29(22-11-8-13-33-17-22)27-19-39(14-12-32)38-37-27;1-38-11-9-24(18-6-3-2-4-7-18)35-26-20(14-30)16-32-28-22(26)12-21(13-23(28)29)34-27(25-17-33-37-36-25)19-8-5-10-31-15-19;1-6-17-14-32-24-18(13-31)11-19(12-20(24)23(17)33-16-27(2,3)4)35-25(22-7-10-34-38(22)5)21-15-39(37-36-21)28(8-9-28)26(29)30/h1,6-9,12-16,28,40-42H,10-11,17H2,2-4H3,(H,37,44)(H,38,39);1,5-11,13,15-19,26,29,35,37-38H,4,12,14H2,2H3,(H,34,36);2-8,10,12-13,15-17,24,27,33-34,36-37H,9,11H2,1H3,(H,32,35);1,7,10-12,14-15,25-26,35-37H,8-9,16H2,2-5H3,(H,32,33)/t28-;26-,29-;24-,27-;25-/m0001/s1.

What are the key properties of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2222.80 g/mol, XLogP of 22.05, 35 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1S)-3-methoxy-1-phenylpropyl]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]-2H-isoquinolin-1-one;8-chloro-3-ethynyl-6-N-[(S)-[3-(2-fluoroethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-4-N-[(1S)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158552816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).