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

C29H35ClFN7 — CID 160869264

About 6-N-[(S)-(3-tert-butyl-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-tert-butyl-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 160869264) has the molecular formula C29H35ClFN7 and a molecular weight of 536.10 g/mol. Its IUPAC name is 6-N-[(S)-(3-tert-butyl-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-tert-butyl-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: 160869264
• Molecular Formula: C29H35ClFN7
• Molecular Weight: 536.10 g/mol
• Exact Mass: 535.26
• IUPAC Name: 6-N-[(S)-(3-tert-butyl-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=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C29H35ClFN7/c1-9-18-14-32-26-21(25(18)33-16-28(3,4)5)12-19(13-22(26)30)35-27(20-10-11-24(31)34-17(20)2)23-15-38(37-36-23)29(6,7)8/h1,10-15,27,35-37H,16H2,2-8H3,(H,32,33)/t27-/m0/s1
• InChIKey: MKBYJOAJITXHAY-MHZLTWQESA-N
• XLogP: 6.29
• TPSA: 77.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.10
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-tert-butyl-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-tert-butyl-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 160869264) is 6-N-[(S)-(3-tert-butyl-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-tert-butyl-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-tert-butyl-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=CN(C(C)(C)C)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 6-N-[(S)-(3-tert-butyl-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 MKBYJOAJITXHAY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35ClFN7/c1-9-18-14-32-26-21(25(18)33-16-28(3,4)5)12-19(13-22(26)30)35-27(20-10-11-24(31)34-17(20)2)23-15-38(37-36-23)29(6,7)8/h1,10-15,27,35-37H,16H2,2-8H3,(H,32,33)/t27-/m0/s1.

What are the key properties of 6-N-[(S)-(3-tert-butyl-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-tert-butyl-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 536.10 g/mol, XLogP of 6.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-(3-tert-butyl-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 160869264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).