7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione

C31H34ClF3N4O6 — CID 90403005

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (PubChem CID 90403005) has the molecular formula C31H34ClF3N4O6 and a molecular weight of 651.08 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
• PubChem CID: 90403005
• Molecular Formula: C31H34ClF3N4O6
• Molecular Weight: 651.08 g/mol
• Exact Mass: 650.21
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H34ClF3N4O6/c1-37-28-27(29(40)38(30(37)41)15-6-18-44-26-10-2-3-16-43-26)39(20-21-11-13-22(32)14-12-21)25(36-28)9-5-17-42-23-7-4-8-24(19-23)45-31(33,34)35/h4,7-8,11-14,19,26H,2-3,5-6,9-10,15-18,20H2,1H3
• InChIKey: MXVGWGUUBMZAIH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 98.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.08
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (CID 90403005) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The InChIKey is MXVGWGUUBMZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N4O6/c1-37-28-27(29(40)38(30(37)41)15-6-18-44-26-10-2-3-16-43-26)39(20-21-11-13-22(32)14-12-21)25(36-28)9-5-17-42-23-7-4-8-24(19-23)45-31(33,34)35/h4,7-8,11-14,19,26H,2-3,5-6,9-10,15-18,20H2,1H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione has a molecular weight of 651.08 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is sourced from PubChem (CID 90403005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).