6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C27H23F3N6O — CID 117086459

About 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117086459) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• PubChem CID: 117086459
• Molecular Formula: C27H23F3N6O
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
• SMILES: FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(Nc4ccccc4)nc32)cc1
• InChI: InChI=1S/C27H23F3N6O/c28-27(29,30)20-13-11-19(12-14-20)17-36-18-32-23-24(31-15-16-37-22-9-5-2-6-10-22)34-26(35-25(23)36)33-21-7-3-1-4-8-21/h1-14,18H,15-17H2,(H2,31,33,34,35)
• InChIKey: OTMASAWVJWKMOQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The IUPAC name of 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117086459) is 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

What is the SMILES notation for 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The canonical SMILES for 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCCOc4ccccc4)nc(Nc4ccccc4)nc32)cc1.

What is the InChIKey of 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

The InChIKey is OTMASAWVJWKMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c28-27(29,30)20-13-11-19(12-14-20)17-36-18-32-23-24(31-15-16-37-22-9-5-2-6-10-22)34-26(35-25(23)36)33-21-7-3-1-4-8-21/h1-14,18H,15-17H2,(H2,31,33,34,35).

What are the key properties of 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?

6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 504.52 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117086459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).