6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C31H35ClFN7O — CID 160547085

About 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 160547085) has the molecular formula C31H35ClFN7O and a molecular weight of 576.12 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 160547085
• Molecular Formula: C31H35ClFN7O
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.26
• IUPAC Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(OC)N(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C31H35ClFN7O/c1-7-19-15-34-26-22(25(19)35-16-30(3,4)5)10-20(11-23(26)32)37-27(21-8-9-24(33)36-17(21)2)28-29(41-6)40(39-38-28)31-12-18(13-31)14-31/h1,8-11,15,18,27,37-39H,12-14,16H2,2-6H3,(H,34,35)/t18?,27-,31?/m0/s1
• InChIKey: GOGPGDBUVMKLQN-MLCRSYRFSA-N
• XLogP: 6.02
• TPSA: 86.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 160547085) is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

What is the SMILES notation for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(OC)N(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is GOGPGDBUVMKLQN-MLCRSYRFSA-N. The full InChI is InChI=1S/C31H35ClFN7O/c1-7-19-15-34-26-22(25(19)35-16-30(3,4)5)10-20(11-23(26)32)37-27(21-8-9-24(33)36-17(21)2)28-29(41-6)40(39-38-28)31-12-18(13-31)14-31/h1,8-11,15,18,27,37-39H,12-14,16H2,2-6H3,(H,34,35)/t18?,27-,31?/m0/s1.

What are the key properties of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 576.12 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-4-methoxy-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 160547085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).