7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

C28H24ClFN4O2 — CID 46060732

About 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46060732) has the molecular formula C28H24ClFN4O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
• PubChem CID: 46060732
• Molecular Formula: C28H24ClFN4O2
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.16
• IUPAC Name: 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
• SMILES: CC(C)c1ccc(-n2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ncn3Cc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H24ClFN4O2/c1-18(2)21-8-12-24(13-9-21)34-26-25(32(17-31-26)15-20-4-3-5-22(29)14-20)27(35)33(28(34)36)16-19-6-10-23(30)11-7-19/h3-14,17-18H,15-16H2,1-2H3
• InChIKey: PXPSCPVTNKXXKW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 61.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?

The IUPAC name of 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46060732) is 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?

The canonical SMILES for 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is CC(C)c1ccc(-n2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ncn3Cc2cccc(Cl)c2)cc1.

What is the InChIKey of 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?

The InChIKey is PXPSCPVTNKXXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c1-18(2)21-8-12-24(13-9-21)34-26-25(32(17-31-26)15-20-4-3-5-22(29)14-20)27(35)33(28(34)36)16-19-6-10-23(30)11-7-19/h3-14,17-18H,15-16H2,1-2H3.

What are the key properties of 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?

7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 502.98 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46060732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).