6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C131H149Cl6F4N31O3 — CID 159825082

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159825082) has the molecular formula C131H149Cl6F4N31O3 and a molecular weight of 2494.56 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159825082
• Molecular Formula: C131H149Cl6F4N31O3
• Molecular Weight: 2494.56 g/mol
• Exact Mass: 2490.05
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CC)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(C)(C)C(F)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@@H](C4=CCOCC4)C4=CN(C5CCN(C(C)(C)C)CC5)NN4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ncoc4C)cc23)cc1Cl
• InChI: InChI=1S/C34H40Cl2N8O.C34H38ClN7O.C33H37Cl2N9O.C30H34ClF4N7/c1-21-5-6-24(16-28(21)35)39-31-23(18-37)19-38-33-27(31)15-25(17-29(33)36)40-32(22-9-13-45-14-10-22)30-20-44(42-41-30)26-7-11-43(12-8-26)34(2,3)4;1-7-21-18-36-30-26(29(21)37-20-33(3,4)5)16-22(17-27(30)35)38-31(28-19-42(40-39-28)34(8-2)13-14-34)24-10-9-11-25-23(24)12-15-41(6)32(25)43;1-19-6-7-22(13-26(19)34)39-30-21(15-36)16-37-31-25(30)12-23(14-27(31)35)40-32(29-20(2)45-18-38-29)28-17-44(42-41-28)24-8-10-43(11-9-24)33(3,4)5;1-8-18-13-36-26-21(25(18)37-15-28(3,4)5)11-19(12-22(26)31)39-27(20-9-10-24(32)38-17(20)2)23-14-42(41-40-23)16-29(6,7)30(33,34)35/h5-6,9,15-17,19-20,26,32,40-42H,7-8,10-14H2,1-4H3,(H,38,39);1,9-12,15-19,31,38-40H,8,13-14,20H2,2-6H3,(H,36,37);6-7,12-14,16-18,24,32,40-42H,8-11H2,1-5H3,(H,37,39);1,9-14,27,39-41H,15-16H2,2-7H3,(H,36,37)/t32-;31-;32-;27-/m0010/s1
• InChIKey: NMSQOPFCEVYXGR-BWQBQSFGSA-N
• XLogP: 27.88
• TPSA: 381.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.56
LogP ≤ 5	27.88
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159825082) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(CC)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(C)(C)C(F)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@@H](C4=CCOCC4)C4=CN(C5CCN(C(C)(C)C)CC5)NN4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ncoc4C)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is NMSQOPFCEVYXGR-BWQBQSFGSA-N. The full InChI is InChI=1S/C34H40Cl2N8O.C34H38ClN7O.C33H37Cl2N9O.C30H34ClF4N7/c1-21-5-6-24(16-28(21)35)39-31-23(18-37)19-38-33-27(31)15-25(17-29(33)36)40-32(22-9-13-45-14-10-22)30-20-44(42-41-30)26-7-11-43(12-8-26)34(2,3)4;1-7-21-18-36-30-26(29(21)37-20-33(3,4)5)16-22(17-27(30)35)38-31(28-19-42(40-39-28)34(8-2)13-14-34)24-10-9-11-25-23(24)12-15-41(6)32(25)43;1-19-6-7-22(13-26(19)34)39-30-21(15-36)16-37-31-25(30)12-23(14-27(31)35)40-32(29-20(2)45-18-38-29)28-17-44(42-41-28)24-8-10-43(11-9-24)33(3,4)5;1-8-18-13-36-26-21(25(18)37-15-28(3,4)5)11-19(12-22(26)31)39-27(20-9-10-24(32)38-17(20)2)23-14-42(41-40-23)16-29(6,7)30(33,34)35/h5-6,9,15-17,19-20,26,32,40-42H,7-8,10-14H2,1-4H3,(H,38,39);1,9-12,15-19,31,38-40H,8,13-14,20H2,2-6H3,(H,36,37);6-7,12-14,16-18,24,32,40-42H,8-11H2,1-5H3,(H,37,39);1,9-14,27,39-41H,15-16H2,2-7H3,(H,36,37)/t32-;31-;32-;27-/m0010/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2494.56 g/mol, XLogP of 27.88, 30 rotatable bonds, 16 hydrogen bond donors, and 34 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]-(3,6-dihydro-2H-pyran-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1-ethylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159825082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).