6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C118H125Cl3F3N33O — CID 159861563

About 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 159861563) has the molecular formula C118H125Cl3F3N33O and a molecular weight of 2187.90 g/mol. Its IUPAC name is 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 159861563
• Molecular Formula: C118H125Cl3F3N33O
• Molecular Weight: 2187.90 g/mol
• Exact Mass: 2185.00
• IUPAC Name: 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnn3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4[C@H]5CNC[C@@H]45)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.COCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc12)c1ccccc1.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4CC4)NN3)c3ccc(N(C)C)nc3)cc12)C(C)(C)C
• InChI: InChI=1S/C33H33ClN8.C29H35ClN8.C28H27ClN8O.C28H30F3N9/c1-3-20-16-37-32-24(30(20)39-28(4-2)21-9-6-5-7-10-21)13-23(14-27(32)34)38-31(22-11-8-12-35-15-22)29-19-42(41-40-29)33-25-17-36-18-26(25)33;1-7-18-14-32-28-22(26(18)33-17-29(2,3)4)12-20(13-23(28)30)34-27(19-8-11-25(31-15-19)37(5)6)24-16-38(36-35-24)21-9-10-21;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;1-6-17-14-33-24-18(13-32)11-19(12-20(24)23(17)34-16-26(2,3)4)36-25(22-7-10-35-39(22)5)21-15-40(38-37-21)27(8-9-27)28(29,30)31/h1,5-16,19,25-26,28,31,33,36,38,40-41H,4,17-18H2,2H3,(H,37,39);1,8,11-16,21,27,34-36H,9-10,17H2,2-6H3,(H,32,33);2-8,10,12-13,15-17,24,27,33-34,36-37H,9,11H2,1H3,(H,32,35);1,7,10-12,14-15,25,36-38H,8-9,16H2,2-5H3,(H,33,34)/t25-,26+,28-,31+,33?;27-;24-,27+;25-/m1111/s1/i;17D2,27D
• InChIKey: NRFCBNIFPCBFND-RMRNYDOJSA-N
• XLogP: 20.28
• TPSA: 394.36 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.90
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 159861563) is 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnn3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4[C@H]5CNC[C@@H]45)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.COCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc12)c1ccccc1.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4CC4)NN3)c3ccc(N(C)C)nc3)cc12)C(C)(C)C.

What is the InChIKey of 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is NRFCBNIFPCBFND-RMRNYDOJSA-N. The full InChI is InChI=1S/C33H33ClN8.C29H35ClN8.C28H27ClN8O.C28H30F3N9/c1-3-20-16-37-32-24(30(20)39-28(4-2)21-9-6-5-7-10-21)13-23(14-27(32)34)38-31(22-11-8-12-35-15-22)29-19-42(41-40-29)33-25-17-36-18-26(25)33;1-7-18-14-32-28-22(26(18)33-17-29(2,3)4)12-20(13-23(28)30)34-27(19-8-11-25(31-15-19)37(5)6)24-16-38(36-35-24)21-9-10-21;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;1-6-17-14-33-24-18(13-32)11-19(12-20(24)23(17)34-16-26(2,3)4)36-25(22-7-10-35-39(22)5)21-15-40(38-37-21)27(8-9-27)28(29,30)31/h1,5-16,19,25-26,28,31,33,36,38,40-41H,4,17-18H2,2H3,(H,37,39);1,8,11-16,21,27,34-36H,9-10,17H2,2-6H3,(H,32,33);2-8,10,12-13,15-17,24,27,33-34,36-37H,9,11H2,1H3,(H,32,35);1,7,10-12,14-15,25,36-38H,8-9,16H2,2-5H3,(H,33,34)/t25-,26+,28-,31+,33?;27-;24-,27+;25-/m1111/s1/i;17D2,27D;;.

What are the key properties of 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2187.90 g/mol, XLogP of 20.28, 34 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[6-(dimethylamino)-3-pyridinyl]methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]-4-[[(1R)-3-methoxy-1-phenylpropyl]amino]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159861563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).