6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C₃₀H₂₂F₃N₉ — CID 117090074

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117090074) has the molecular formula C₃₀H₂₂F₃N₉ and a molecular weight of 565.56 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117090074
• Molecular Formula: C₃₀H₂₂F₃N₉
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.20
• IUPAC Name: 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4ccc5ncccc5c4)nc32)cc1
• InChI: InChI=1S/C30H22F3N9/c31-30(32,33)20-9-7-18(8-10-20)16-42-17-36-26-27(35-15-25-38-23-5-1-2-6-24(23)39-25)40-29(41-28(26)42)37-21-11-12-22-19(14-21)4-3-13-34-22/h1-14,17H,15-16H2,(H,38,39)(H2,35,37,40,41)
• InChIKey: JNFCITOXQKZKPV-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117090074) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4ccc5ncccc5c4)nc32)cc1.

What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The InChIKey is JNFCITOXQKZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N9/c31-30(32,33)20-9-7-18(8-10-20)16-42-17-36-26-27(35-15-25-38-23-5-1-2-6-24(23)39-25)40-29(41-28(26)42)37-21-11-12-22-19(14-21)4-3-13-34-22/h1-14,17H,15-16H2,(H,38,39)(H2,35,37,40,41).

What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 565.56 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117090074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117090074 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.