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

C30H29FN4O3 — CID 46061478

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

7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 46061478) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
• PubChem CID: 46061478
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
• SMILES: COc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(C(C)(C)C)cc3)n(-c3ccc(F)cc3)c2=O)cc1
• InChI: InChI=1S/C30H29FN4O3/c1-30(2,3)22-9-5-20(6-10-22)17-33-19-32-27-26(33)28(36)34(18-21-7-15-25(38-4)16-8-21)29(37)35(27)24-13-11-23(31)12-14-24/h5-16,19H,17-18H2,1-4H3
• InChIKey: AJPLSAWOGMMORC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 71.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 46061478) is 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(C(C)(C)C)cc3)n(-c3ccc(F)cc3)c2=O)cc1.

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

The InChIKey is AJPLSAWOGMMORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-30(2,3)22-9-5-20(6-10-22)17-33-19-32-27-26(33)28(36)34(18-21-7-15-25(38-4)16-8-21)29(37)35(27)24-13-11-23(31)12-14-24/h5-16,19H,17-18H2,1-4H3.

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

7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 512.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).