5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine

C114H112Cl5F4N29O — CID 161242374

About 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine

5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine (PubChem CID 161242374) has the molecular formula C114H112Cl5F4N29O and a molecular weight of 2157.61 g/mol. Its IUPAC name is 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine
• PubChem CID: 161242374
• Molecular Formula: C114H112Cl5F4N29O
• Molecular Weight: 2157.61 g/mol
• Exact Mass: 2153.80
• IUPAC Name: 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4C(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1N[C@H](C)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4)cc23)c(F)c1Cl
• InChI: InChI=1S/C33H38ClN7O.C29H31ClF3N7.C27H24ClN7.C25H19Cl2FN8/c1-9-20-17-35-29-25(28(20)36-19-32(2,3)4)15-21(16-26(29)34)37-30(27-18-41(39-38-27)33(5,6)7)23-11-10-12-24-22(23)13-14-40(8)31(24)42;1-6-16-12-34-26-20(25(16)35-14-29(3,4)5)9-17(10-21(26)30)37-27(18-7-8-24(31)36-15(18)2)22-13-40(39-38-22)23-11-19(23)28(32)33;1-3-18-15-30-27-22(25(18)32-17(2)19-8-5-4-6-9-19)12-21(13-23(27)28)33-26(24-16-31-35-34-24)20-10-7-11-29-14-20;1-13-4-5-19(22(28)21(13)27)34-23-15(9-29)11-31-25-17(23)7-16(8-18(25)26)33-24(20-12-32-36-35-20)14-3-2-6-30-10-14/h1,10-18,30,37-39H,19H2,2-8H3,(H,35,36);1,7-10,12-13,19,23,27-28,37-39H,11,14H2,2-5H3,(H,34,35);1,4-17,26,31,33-35H,2H3,(H,30,32);2-8,10-12,24,32-33,35-36H,1H3,(H,31,34)/t30-;19?,23?,27-;17-,26+;24-/m0010/s1
• InChIKey: VAEKZIJKTNASRE-ZGDMURIMSA-N
• XLogP: 23.09
• TPSA: 359.04 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2157.61
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

The IUPAC name of 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine (CID 161242374) is 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine.

What is the SMILES notation for 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

The canonical SMILES for 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4C(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1N[C@H](C)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cccnc4)cc23)c(F)c1Cl.

What is the InChIKey of 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

The InChIKey is VAEKZIJKTNASRE-ZGDMURIMSA-N. The full InChI is InChI=1S/C33H38ClN7O.C29H31ClF3N7.C27H24ClN7.C25H19Cl2FN8/c1-9-20-17-35-29-25(28(20)36-19-32(2,3)4)15-21(16-26(29)34)37-30(27-18-41(39-38-27)33(5,6)7)23-11-10-12-24-22(23)13-14-40(8)31(24)42;1-6-16-12-34-26-20(25(16)35-14-29(3,4)5)9-17(10-21(26)30)37-27(18-7-8-24(31)36-15(18)2)22-13-40(39-38-22)23-11-19(23)28(32)33;1-3-18-15-30-27-22(25(18)32-17(2)19-8-5-4-6-9-19)12-21(13-23(27)28)33-26(24-16-31-35-34-24)20-10-7-11-29-14-20;1-13-4-5-19(22(28)21(13)27)34-23-15(9-29)11-31-25-17(23)7-16(8-18(25)26)33-24(20-12-32-36-35-20)14-3-2-6-30-10-14/h1,10-18,30,37-39H,19H2,2-8H3,(H,35,36);1,7-10,12-13,19,23,27-28,37-39H,11,14H2,2-5H3,(H,34,35);1,4-17,26,31,33-35H,2H3,(H,30,32);2-8,10-12,24,32-33,35-36H,1H3,(H,31,34)/t30-;19?,23?,27-;17-,26+;24-/m0010/s1.

What are the key properties of 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine?

5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine has a molecular weight of 2157.61 g/mol, XLogP of 23.09, 27 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-methylisoquinolin-1-one;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[2-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine is sourced from PubChem (CID 161242374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).