8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C126H116Cl2F7N33O2 — CID 159193511

About 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159193511) has the molecular formula C126H116Cl2F7N33O2 and a molecular weight of 2328.43 g/mol. Its IUPAC name is 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159193511
• Molecular Formula: C126H116Cl2F7N33O2
• Molecular Weight: 2328.43 g/mol
• Exact Mass: 2325.93
• IUPAC Name: 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-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)F)CC4)NN3)c3ccc(C#N)c4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cccnc4C)cc23)cc1F
• InChI: InChI=1S/C34H30F3N9.C33H31F3N8.C31H30ClN7O.C28H25ClFN9O/c1-5-20-16-41-30-22(15-39)12-23(13-26(30)29(20)42-19-32(2,3)4)43-31(25-7-6-21(14-38)27-17-40-11-8-24(25)27)28-18-46(45-44-28)33(9-10-33)34(35,36)37;1-5-19-16-39-28-20(15-37)13-21(14-24(28)27(19)40-18-32(2,3)4)41-30(23-8-9-25(34)29-22(23)7-6-12-38-29)26-17-44(43-42-26)33(10-11-33)31(35)36;1-4-21-15-34-30-26(29(21)35-19(2)22-9-6-5-7-10-22)13-23(14-27(30)32)36-31(25-11-8-12-33-20(25)3)28-16-39(38-37-28)24-17-40-18-24;1-15-21(4-3-5-32-15)28(25-12-39(38-37-25)20-13-40-14-20)35-18-6-22-26(36-19-8-24(30)16(2)33-11-19)17(9-31)10-34-27(22)23(29)7-18/h1,6-8,11-13,16-18,31,43-45H,9-10,19H2,2-4H3,(H,41,42);1,6-9,12-14,16-17,30-31,41-43H,10-11,18H2,2-4H3,(H,39,40);1,5-16,19,24,31,36-38H,17-18H2,2-3H3,(H,34,35);3-8,10-12,20,28,35,37-38H,13-14H2,1-2H3,(H,34,36)/t31-;30-;19-,31+;28-/m0010/s1
• InChIKey: KOJODVSYRIIKTA-HYCSZJIASA-N
• XLogP: 22.96
• TPSA: 435.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.43
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159193511) is 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-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)F)CC4)NN3)c3ccc(C#N)c4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5COC5)NN4)c4cccnc4C)cc23)cc1F.

What is the InChIKey of 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is KOJODVSYRIIKTA-HYCSZJIASA-N. The full InChI is InChI=1S/C34H30F3N9.C33H31F3N8.C31H30ClN7O.C28H25ClFN9O/c1-5-20-16-41-30-22(15-39)12-23(13-26(30)29(20)42-19-32(2,3)4)43-31(25-7-6-21(14-38)27-17-40-11-8-24(25)27)28-18-46(45-44-28)33(9-10-33)34(35,36)37;1-5-19-16-39-28-20(15-37)13-21(14-24(28)27(19)40-18-32(2,3)4)41-30(23-8-9-25(34)29-22(23)7-6-12-38-29)26-17-44(43-42-26)33(10-11-33)31(35)36;1-4-21-15-34-30-26(29(21)35-19(2)22-9-6-5-7-10-22)13-23(14-27(30)32)36-31(25-11-8-12-33-20(25)3)28-16-39(38-37-28)24-17-40-18-24;1-15-21(4-3-5-32-15)28(25-12-39(38-37-25)20-13-40-14-20)35-18-6-22-26(36-19-8-24(30)16(2)33-11-19)17(9-31)10-34-27(22)23(29)7-18/h1,6-8,11-13,16-18,31,43-45H,9-10,19H2,2-4H3,(H,41,42);1,6-9,12-14,16-17,30-31,41-43H,10-11,18H2,2-4H3,(H,39,40);1,5-16,19,24,31,36-38H,17-18H2,2-3H3,(H,34,35);3-8,10-12,20,28,35,37-38H,13-14H2,1-2H3,(H,34,36)/t31-;30-;19-,31+;28-/m0010/s1.

What are the key properties of 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2328.43 g/mol, XLogP of 22.96, 30 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-(2-methyl-3-pyridinyl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-(8-cyanoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159193511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).