8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C22H20ClFN4O3 — CID 3812327

IUPAC8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(Oc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc(C)c1Cl
InChIInChI=1S/C22H20ClFN4O3/c1-12-9-16(10-13(2)17(12)23)31-21-25-19-18(26(21)3)20(29)28(22(30)27(19)4)11-14-5-7-15(24)8-6-14/h5-10H,11H2,1-4H3
InChIKeyAOUHASLIPRCJAI-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.68
Rot. Bonds4

About 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 3812327) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID3812327
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(Oc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc(C)c1Cl
InChIInChI=1S/C22H20ClFN4O3/c1-12-9-16(10-13(2)17(12)23)31-21-25-19-18(26(21)3)20(29)28(22(30)27(19)4)11-14-5-7-15(24)8-6-14/h5-10H,11H2,1-4H3
InChIKeyAOUHASLIPRCJAI-UHFFFAOYSA-N
XLogP3.68
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 3812327) is 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cc1cc(Oc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc(C)c1Cl.
What is the InChIKey of 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is AOUHASLIPRCJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-12-9-16(10-13(2)17(12)23)31-21-25-19-18(26(21)3)20(29)28(22(30)27(19)4)11-14-5-7-15(24)8-6-14/h5-10H,11H2,1-4H3.
What are the key properties of 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 442.88 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3,5-dimethylphenoxy)-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3812327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).