6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C123H119Cl5F4N28O — CID 158716650

About 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 158716650) has the molecular formula C123H119Cl5F4N28O and a molecular weight of 2258.76 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 158716650
• Molecular Formula: C123H119Cl5F4N28O
• Molecular Weight: 2258.76 g/mol
• Exact Mass: 2254.85
• IUPAC Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3)cc2c1Nc1cccc(Cl)c1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(F)(F)F)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
• InChI: InChI=1S/C33H34ClN7.C32H35ClFN7.C30H27ClF3N7.C28H23Cl2N7O/c1-5-21-17-36-30-25(29(21)37-19-32(2,3)4)12-22(13-26(30)34)38-31(24-8-6-10-27-23(24)9-7-11-35-27)28-18-41(40-39-28)33-14-20(15-33)16-33;1-7-20-16-36-29-24(28(20)37-19-31(2,3)4)14-21(15-25(29)33)38-30(27-17-41(40-39-27)32(5,6)18-34)23-10-8-12-26-22(23)11-9-13-35-26;1-3-19-16-36-29-23(27(19)38-25(4-2)20-9-6-5-7-10-20)13-22(14-24(29)31)37-28(21-11-8-12-35-15-21)26-17-41(40-39-26)18-30(32,33)34;1-2-17-13-32-28-23(26(17)33-20-7-3-6-19(29)9-20)10-21(11-24(28)30)34-27(18-5-4-8-31-12-18)25-14-37(36-35-25)22-15-38-16-22/h1,6-13,17-18,20,31,38-40H,14-16,19H2,2-4H3,(H,36,37);1,8-17,30,38-40H,18-19H2,2-6H3,(H,36,37);1,5-17,25,28,37,39-40H,4,18H2,2H3,(H,36,38);1,3-14,22,27,34-36H,15-16H2,(H,32,33)/t20?,31-,33?;30-;25-,28+;27-/m0010/s1
• InChIKey: IJJXHUDFGLPZNE-OVSXSRFISA-N
• XLogP: 25.78
• TPSA: 317.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.76
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 158716650) is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)CF)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3)cc2c1Nc1cccc(Cl)c1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC(F)(F)F)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.

What is the InChIKey of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is IJJXHUDFGLPZNE-OVSXSRFISA-N. The full InChI is InChI=1S/C33H34ClN7.C32H35ClFN7.C30H27ClF3N7.C28H23Cl2N7O/c1-5-21-17-36-30-25(29(21)37-19-32(2,3)4)12-22(13-26(30)34)38-31(24-8-6-10-27-23(24)9-7-11-35-27)28-18-41(40-39-28)33-14-20(15-33)16-33;1-7-20-16-36-29-24(28(20)37-19-31(2,3)4)14-21(15-25(29)33)38-30(27-17-41(40-39-27)32(5,6)18-34)23-10-8-12-26-22(23)11-9-13-35-26;1-3-19-16-36-29-23(27(19)38-25(4-2)20-9-6-5-7-10-20)13-22(14-24(29)31)37-28(21-11-8-12-35-15-21)26-17-41(40-39-26)18-30(32,33)34;1-2-17-13-32-28-23(26(17)33-20-7-3-6-19(29)9-20)10-21(11-24(28)30)34-27(18-5-4-8-31-12-18)25-14-37(36-35-25)22-15-38-16-22/h1,6-13,17-18,20,31,38-40H,14-16,19H2,2-4H3,(H,36,37);1,8-17,30,38-40H,18-19H2,2-6H3,(H,36,37);1,5-17,25,28,37,39-40H,4,18H2,2H3,(H,36,38);1,3-14,22,27,34-36H,15-16H2,(H,32,33)/t20?,31-,33?;30-;25-,28+;27-/m0010/s1.

What are the key properties of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2258.76 g/mol, XLogP of 25.78, 31 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(3-chlorophenyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(1-fluoro-2-methylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]quinoline-4,6-diamine;8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]-6-N-[(S)-pyridin-3-yl-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 158716650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).