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

C25H24ClF3N4O5 — CID 90402813

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402813) has the molecular formula C25H24ClF3N4O5 and a molecular weight of 552.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• PubChem CID: 90402813
• Molecular Formula: C25H24ClF3N4O5
• Molecular Weight: 552.94 g/mol
• Exact Mass: 552.14
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C25H24ClF3N4O5/c1-3-11-32-22(34)20-21(31(2)24(32)35)30-23(33(20)15-16-7-9-17(26)10-8-16)37-13-12-36-18-5-4-6-19(14-18)38-25(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3
• InChIKey: QSSLJXSKGXPLMW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.94
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402813) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is CCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

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

The InChIKey is QSSLJXSKGXPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5/c1-3-11-32-22(34)20-21(31(2)24(32)35)30-23(33(20)15-16-7-9-17(26)10-8-16)37-13-12-36-18-5-4-6-19(14-18)38-25(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3.

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 552.94 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).