8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine

C112H118Cl2F8N28S2 — CID 161316484

About 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine

8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine (PubChem CID 161316484) has the molecular formula C112H118Cl2F8N28S2 and a molecular weight of 2145.41 g/mol. Its IUPAC name is 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine
• PubChem CID: 161316484
• Molecular Formula: C112H118Cl2F8N28S2
• Molecular Weight: 2145.41 g/mol
• Exact Mass: 2142.89
• IUPAC Name: 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ncsc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3scnc3C)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(F)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(F)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C31H29F2N7.2C27H30ClF2N7S.C27H29F2N7/c1-3-19-16-35-31-24(29(19)37-26(4-2)20-8-6-5-7-9-20)14-22(15-25(31)32)36-30(21-10-13-28(33)34-17-21)27-18-40(39-38-27)23-11-12-23;1-6-16-11-31-22-18(21(16)32-13-26(3,4)5)9-17(10-19(22)28)34-23(24-15(2)33-14-38-24)20-12-37(36-35-20)27(7-8-27)25(29)30;1-6-16-11-31-23-18(22(16)32-13-26(3,4)5)9-17(10-19(23)28)34-24(21-15(2)38-14-33-21)20-12-37(36-35-20)27(7-8-27)25(29)30;1-5-16-12-31-26-20(24(16)32-15-27(2,3)4)10-18(11-21(26)28)33-25(17-6-9-23(29)30-13-17)22-14-36(35-34-22)19-7-8-19/h1,5-10,13-18,23,26,30,36,38-39H,4,11-12H2,2H3,(H,35,37);1,9-12,14,23,25,34-36H,7-8,13H2,2-5H3,(H,31,32);1,9-12,14,24-25,34-36H,7-8,13H2,2-5H3,(H,31,32);1,6,9-14,19,25,33-35H,7-8,15H2,2-4H3,(H,31,32)/t26-,30-;23-;24-;25-/m1111/s1/i30D;;;25D
• InChIKey: VJOJCMKCEAVMTH-ZPJHZOJPSA-N
• XLogP: 23.18
• TPSA: 308.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.41
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	16
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 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine (CID 161316484) is 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ncsc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3scnc3C)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(F)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(F)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.

What is the InChIKey of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine?

The InChIKey is VJOJCMKCEAVMTH-ZPJHZOJPSA-N. The full InChI is InChI=1S/C31H29F2N7.2C27H30ClF2N7S.C27H29F2N7/c1-3-19-16-35-31-24(29(19)37-26(4-2)20-8-6-5-7-9-20)14-22(15-25(31)32)36-30(21-10-13-28(33)34-17-21)27-18-40(39-38-27)23-11-12-23;1-6-16-11-31-22-18(21(16)32-13-26(3,4)5)9-17(10-19(22)28)34-23(24-15(2)33-14-38-24)20-12-37(36-35-20)27(7-8-27)25(29)30;1-6-16-11-31-23-18(22(16)32-13-26(3,4)5)9-17(10-19(23)28)34-24(21-15(2)38-14-33-21)20-12-37(36-35-20)27(7-8-27)25(29)30;1-5-16-12-31-26-20(24(16)32-15-27(2,3)4)10-18(11-21(26)28)33-25(17-6-9-23(29)30-13-17)22-14-36(35-34-22)19-7-8-19/h1,5-10,13-18,23,26,30,36,38-39H,4,11-12H2,2H3,(H,35,37);1,9-12,14,23,25,34-36H,7-8,13H2,2-5H3,(H,31,32);1,9-12,14,24-25,34-36H,7-8,13H2,2-5H3,(H,31,32);1,6,9-14,19,25,33-35H,7-8,15H2,2-4H3,(H,31,32)/t26-,30-;23-;24-;25-/m1111/s1/i30D;;;25D.

What are the key properties of 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine?

8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine has a molecular weight of 2145.41 g/mol, XLogP of 23.18, 32 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynyl-8-fluoroquinoline-4,6-diamine;6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-3-ethynyl-8-fluoro-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine is sourced from PubChem (CID 161316484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).