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

C26H23FN4O3 — CID 46060706

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

7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46060706) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
• PubChem CID: 46060706
• Molecular Formula: C26H23FN4O3
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.18
• IUPAC Name: 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
• SMILES: CC(C)c1ccc(-n2c(=O)n(Cc3ccco3)c(=O)c3c2ncn3Cc2ccccc2F)cc1
• InChI: InChI=1S/C26H23FN4O3/c1-17(2)18-9-11-20(12-10-18)31-24-23(25(32)30(26(31)33)15-21-7-5-13-34-21)29(16-28-24)14-19-6-3-4-8-22(19)27/h3-13,16-17H,14-15H2,1-2H3
• InChIKey: RSHXITACCHQRMY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 74.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46060706) is 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.

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

The canonical SMILES for 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is CC(C)c1ccc(-n2c(=O)n(Cc3ccco3)c(=O)c3c2ncn3Cc2ccccc2F)cc1.

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

The InChIKey is RSHXITACCHQRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-17(2)18-9-11-20(12-10-18)31-24-23(25(32)30(26(31)33)15-21-7-5-13-34-21)29(16-28-24)14-19-6-3-4-8-22(19)27/h3-13,16-17H,14-15H2,1-2H3.

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

7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 458.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46060706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).