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

C119H129Cl4F7N28 — CID 158516999

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

6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine (PubChem CID 158516999) has the molecular formula C119H129Cl4F7N28 and a molecular weight of 2229.35 g/mol. Its IUPAC name is 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine
• PubChem CID: 158516999
• Molecular Formula: C119H129Cl4F7N28
• Molecular Weight: 2229.35 g/mol
• Exact Mass: 2225.98
• IUPAC Name: 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C)NN3)c3cccnc3C)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1(C)CCC1.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)C(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C(C)(C)C)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C32H34ClN7.C30H31ClF3N7.C29H31ClF3N7.C28H33ClFN7/c1-6-22-18-35-31-26(30(22)37-28(7-2)23-12-9-8-10-13-23)16-24(17-27(31)33)36-32(25-14-11-15-34-21(25)5)29-19-40(20(3)4)39-38-29;1-4-18-14-35-26-21(25(18)36-16-29(3)8-5-9-29)12-19(13-22(26)31)38-27(20-6-7-24(32)37-17(20)2)23-15-41(40-39-23)30(10-11-30)28(33)34;1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33;1-8-17-13-32-26-20(24(17)33-16-27(2,3)4)11-19(12-21(26)29)34-25(18-9-10-23(30)31-14-18)22-15-37(36-35-22)28(5,6)7/h1,8-20,28,32,36,38-39H,7H2,2-5H3,(H,35,37);1,6-7,12-15,27-28,38-40H,5,8-11,16H2,2-3H3,(H,35,36);1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35);1,9-15,25,34-36H,16H2,2-7H3,(H,32,33)/t28-,32+;27-;26-;25-/m1001/s1/i;;15D2;25D
• InChIKey: HLTCZBGZXCZUGI-JLHUHSIVSA-N
• XLogP: 25.56
• TPSA: 308.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.35
LogP ≤ 5	25.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine (CID 158516999) is 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine.

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

The canonical SMILES for 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)C)NN3)c3cccnc3C)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1(C)CCC1.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)C(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C(C)(C)C)NN1)c1ccc(F)nc1.

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

The InChIKey is HLTCZBGZXCZUGI-JLHUHSIVSA-N. The full InChI is InChI=1S/C32H34ClN7.C30H31ClF3N7.C29H31ClF3N7.C28H33ClFN7/c1-6-22-18-35-31-26(30(22)37-28(7-2)23-12-9-8-10-13-23)16-24(17-27(31)33)36-32(25-14-11-15-34-21(25)5)29-19-40(20(3)4)39-38-29;1-4-18-14-35-26-21(25(18)36-16-29(3)8-5-9-29)12-19(13-22(26)31)38-27(20-6-7-24(32)37-17(20)2)23-15-41(40-39-23)30(10-11-30)28(33)34;1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33;1-8-17-13-32-26-20(24(17)33-16-27(2,3)4)11-19(12-21(26)29)34-25(18-9-10-23(30)31-14-18)22-15-37(36-35-22)28(5,6)7/h1,8-20,28,32,36,38-39H,7H2,2-5H3,(H,35,37);1,6-7,12-15,27-28,38-40H,5,8-11,16H2,2-3H3,(H,35,36);1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35);1,9-15,25,34-36H,16H2,2-7H3,(H,32,33)/t28-,32+;27-;26-;25-/m1001/s1/i;;15D2;25D.

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

6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine has a molecular weight of 2229.35 g/mol, XLogP of 25.56, 32 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1-methylcyclobutyl)methyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine is sourced from PubChem (CID 158516999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).