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

C26H20ClFN4O3 — CID 46061083

IUPAC3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClFN4O3/c1-35-22-12-4-17(5-13-22)14-30-16-29-24-23(30)25(33)31(15-18-2-8-20(28)9-3-18)26(34)32(24)21-10-6-19(27)7-11-21/h2-13,16H,14-15H2,1H3
InChIKeyLBOVLIFKJCJZLQ-UHFFFAOYSA-N
MW490.92 g/mol
LogP4.25
Rot. Bonds6

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

3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 46061083) has the molecular formula C26H20ClFN4O3 and a molecular weight of 490.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID46061083
Molecular FormulaC26H20ClFN4O3
Molecular Weight490.92 g/mol
Exact Mass490.12
IUPAC Name3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClFN4O3/c1-35-22-12-4-17(5-13-22)14-30-16-29-24-23(30)25(33)31(15-18-2-8-20(28)9-3-18)26(34)32(24)21-10-6-19(27)7-11-21/h2-13,16H,14-15H2,1H3
InChIKeyLBOVLIFKJCJZLQ-UHFFFAOYSA-N
XLogP4.25
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 46061083) is 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is LBOVLIFKJCJZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3/c1-35-22-12-4-17(5-13-22)14-30-16-29-24-23(30)25(33)31(15-18-2-8-20(28)9-3-18)26(34)32(24)21-10-6-19(27)7-11-21/h2-13,16H,14-15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 490.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).