8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile

C118H124Cl4F6N30 — CID 157505642

About 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile

8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile (PubChem CID 157505642) has the molecular formula C118H124Cl4F6N30 and a molecular weight of 2220.30 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 157505642
• Molecular Formula: C118H124Cl4F6N30
• Molecular Weight: 2220.30 g/mol
• Exact Mass: 2219.94
• IUPAC Name: 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile
• SMILES: [2H][C@](C1=C(N=CC=C1)Cl)(C2=CN(NN2)C3CC3)NC4=CC5=C(C(=CN=C5C(=C4)Cl)C#C)NCC(C)(C)C.[2H][C@](C1=C(N=C(C=C1)Cl)C)(C2=CN(NN2)C3CC3)NC4=CC5=C(C(=CN=C5C(=C4)Cl)C#C)NCC(C)(C)C.CC1=C(C=CC(=N1)F)[C@@H](C2=CN(NN2)C(C)(C)CF)NC3=CC(=C4C(=C3)C(=C(C=N4)C#C)NCC(C)(C)C)C#N.CC(C)(C)CNC1=C(C=NC2=C(C=C(C=C21)N[C@@H](C3=C4C=CN=CC4=C(C=C3)F)C5=CN(NN5)C6(CC6)C(F)(F)F)C#N)C#C
• InChI: InChI=1S/C33H30F4N8.C30H34F2N8.C28H31Cl2N7.C27H29Cl2N7/c1-5-19-15-40-29-20(14-38)12-21(13-24(29)28(19)41-18-31(2,3)4)42-30(23-6-7-26(34)25-16-39-11-8-22(23)25)27-17-45(44-43-27)32(9-10-32)33(35,36)37;1-8-19-14-34-27-20(13-33)11-21(12-23(27)26(19)35-17-29(3,4)5)37-28(22-9-10-25(32)36-18(22)2)24-15-40(39-38-24)30(6,7)16-31;1-6-17-13-31-26-21(25(17)32-15-28(3,4)5)11-18(12-22(26)29)34-27(20-9-10-24(30)33-16(20)2)23-14-37(36-35-23)19-7-8-19;1-5-16-13-31-24-20(23(16)32-15-27(2,3)4)11-17(12-21(24)28)33-25(19-7-6-10-30-26(19)29)22-14-36(35-34-22)18-8-9-18/h1,6-8,11-13,15-17,30,42-44H,9-10,18H2,2-4H3,(H,40,41);1,9-12,14-15,28,37-39H,16-17H2,2-7H3,(H,34,35);1,9-14,19,27,34-36H,7-8,15H2,2-5H3,(H,31,32);1,6-7,10-14,18,25,33-35H,8-9,15H2,2-4H3,(H,31,32)/t30-;28-;27-;25-/m0000/s1/i;;27D;25D
• InChIKey: BYXRCZJYCGSVOX-BOXXWYRLSA-N
• XLogP: —
• TPSA: 356.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 158
• Complexity: 3940

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

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 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile (CID 157505642) is 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile is [2H][C@](C1=C(N=CC=C1)Cl)(C2=CN(NN2)C3CC3)NC4=CC5=C(C(=CN=C5C(=C4)Cl)C#C)NCC(C)(C)C.[2H][C@](C1=C(N=C(C=C1)Cl)C)(C2=CN(NN2)C3CC3)NC4=CC5=C(C(=CN=C5C(=C4)Cl)C#C)NCC(C)(C)C.CC1=C(C=CC(=N1)F)[C@@H](C2=CN(NN2)C(C)(C)CF)NC3=CC(=C4C(=C3)C(=C(C=N4)C#C)NCC(C)(C)C)C#N.CC(C)(C)CNC1=C(C=NC2=C(C=C(C=C21)N[C@@H](C3=C4C=CN=CC4=C(C=C3)F)C5=CN(NN5)C6(CC6)C(F)(F)F)C#N)C#C.

What is the InChIKey of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?

The InChIKey is BYXRCZJYCGSVOX-BOXXWYRLSA-N. The full InChI is InChI=1S/C33H30F4N8.C30H34F2N8.C28H31Cl2N7.C27H29Cl2N7/c1-5-19-15-40-29-20(14-38)12-21(13-24(29)28(19)41-18-31(2,3)4)42-30(23-6-7-26(34)25-16-39-11-8-22(23)25)27-17-45(44-43-27)32(9-10-32)33(35,36)37;1-8-19-14-34-27-20(13-33)11-21(12-23(27)26(19)35-17-29(3,4)5)37-28(22-9-10-25(32)36-18(22)2)24-15-40(39-38-24)30(6,7)16-31;1-6-17-13-31-26-21(25(17)32-15-28(3,4)5)11-18(12-22(26)29)34-27(20-9-10-24(30)33-16(20)2)23-14-37(36-35-23)19-7-8-19;1-5-16-13-31-24-20(23(16)32-15-27(2,3)4)11-17(12-21(24)28)33-25(19-7-6-10-30-26(19)29)22-14-36(35-34-22)18-8-9-18/h1,6-8,11-13,15-17,30,42-44H,9-10,18H2,2-4H3,(H,40,41);1,9-12,14-15,28,37-39H,16-17H2,2-7H3,(H,34,35);1,9-14,19,27,34-36H,7-8,15H2,2-5H3,(H,31,32);1,6-7,10-14,18,25,33-35H,8-9,15H2,2-4H3,(H,31,32)/t30-;28-;27-;25-/m0000/s1/i;;27D;25D.

What are the key properties of 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile?

8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2220.30 g/mol, XLogP of not available, 37 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(2-chloro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(8-fluoroisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 157505642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).