6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C119H125Cl5F7N29 — CID 161106536

About 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 161106536) has the molecular formula C119H125Cl5F7N29 and a molecular weight of 2271.76 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 161106536
• Molecular Formula: C119H125Cl5F7N29
• Molecular Weight: 2271.76 g/mol
• Exact Mass: 2267.90
• IUPAC Name: 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(C)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(F)(F)CC)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1Nc1cccc(Cl)c1F
• InChI: InChI=1S/C37H43ClN8.C29H33ClF3N7.C28H31ClF3N7.C25H18Cl2FN7/c1-6-25-23-40-36-30(34(25)42-32(7-2)26-12-9-8-10-13-26)20-28(21-31(36)38)41-35(27-14-11-17-39-22-27)33-24-46(44-43-33)29-15-18-45(19-16-29)37(3,4)5;1-7-18-13-34-26-21(25(18)35-15-28(4,5)6)11-19(12-22(26)30)37-27(20-9-10-24(31)36-17(20)3)23-14-40(39-38-23)16-29(32,33)8-2;1-7-17-12-33-25-20(24(17)34-14-27(3,4)5)10-18(11-21(25)29)36-26(19-8-9-23(30)35-16(19)2)22-13-39(38-37-22)15-28(6,31)32;1-2-14-12-30-25-17(23(14)33-20-7-3-6-18(26)22(20)28)9-16(10-19(25)27)32-24(21-13-31-35-34-21)15-5-4-8-29-11-15/h1,8-14,17,20-24,29,32,35,41,43-44H,7,15-16,18-19H2,2-5H3,(H,40,42);1,9-14,27,37-39H,8,15-16H2,2-6H3,(H,34,35);1,8-13,26,36-38H,14-15H2,2-6H3,(H,33,34);1,3-13,24,31-32,34-35H,(H,30,33)/t32-,35+;27-;26-;24-/m1000/s1
• InChIKey: UJCVOIFOBRLJII-PWHLOPPTSA-N
• XLogP: 25.50
• TPSA: 320.59 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.76
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

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 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 161106536) is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

What is the SMILES notation for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(C)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(F)(F)CC)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1Nc1cccc(Cl)c1F.

What is the InChIKey of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is UJCVOIFOBRLJII-PWHLOPPTSA-N. The full InChI is InChI=1S/C37H43ClN8.C29H33ClF3N7.C28H31ClF3N7.C25H18Cl2FN7/c1-6-25-23-40-36-30(34(25)42-32(7-2)26-12-9-8-10-13-26)20-28(21-31(36)38)41-35(27-14-11-17-39-22-27)33-24-46(44-43-33)29-15-18-45(19-16-29)37(3,4)5;1-7-18-13-34-26-21(25(18)35-15-28(4,5)6)11-19(12-22(26)30)37-27(20-9-10-24(31)36-17(20)3)23-14-40(39-38-23)16-29(32,33)8-2;1-7-17-12-33-25-20(24(17)34-14-27(3,4)5)10-18(11-21(25)29)36-26(19-8-9-23(30)35-16(19)2)22-13-39(38-37-22)15-28(6,31)32;1-2-14-12-30-25-17(23(14)33-20-7-3-6-18(26)22(20)28)9-16(10-19(25)27)32-24(21-13-31-35-34-21)15-5-4-8-29-11-15/h1,8-14,17,20-24,29,32,35,41,43-44H,7,15-16,18-19H2,2-5H3,(H,40,42);1,9-14,27,37-39H,8,15-16H2,2-6H3,(H,34,35);1,8-13,26,36-38H,14-15H2,2-6H3,(H,33,34);1,3-13,24,31-32,34-35H,(H,30,33)/t32-,35+;27-;26-;24-/m1000/s1.

What are the key properties of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 2271.76 g/mol, XLogP of 25.50, 32 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-4-N-(3-chloro-2-fluorophenyl)-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(2,2-difluorobutyl)-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)-[3-(2,2-difluoropropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 161106536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).