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

C32H33FN4O2 — CID 46061176

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

7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46061176) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
• PubChem CID: 46061176
• Molecular Formula: C32H33FN4O2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.26
• IUPAC Name: 7-[(4-tert-butylphenyl)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)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H33FN4O2/c1-21(2)24-10-16-27(17-11-24)37-29-28(30(38)36(31(37)39)19-23-8-14-26(33)15-9-23)35(20-34-29)18-22-6-12-25(13-7-22)32(3,4)5/h6-17,20-21H,18-19H2,1-5H3
• InChIKey: SFGCBHLFJOHAMD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 61.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46061176) is 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

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

The canonical SMILES for 7-[(4-tert-butylphenyl)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)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is SFGCBHLFJOHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-21(2)24-10-16-27(17-11-24)37-29-28(30(38)36(31(37)39)19-23-8-14-26(33)15-9-23)35(20-34-29)18-22-6-12-25(13-7-22)32(3,4)5/h6-17,20-21H,18-19H2,1-5H3.

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

7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 524.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46061176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).