7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione

C22H22ClN5O2 — CID 3760490

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,25)
InChIKeyQICRPHYLJLBWSV-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.79
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 3760490) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID3760490
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,25)
InChIKeyQICRPHYLJLBWSV-UHFFFAOYSA-N
XLogP2.79
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-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 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione (CID 3760490) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is QICRPHYLJLBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-8-10-17(23)11-9-16)21(25-19)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,25).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 423.90 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 3760490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).