1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

C23H22N4O2 — CID 46060926

IUPAC1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(C)c2)c1
InChIInChI=1S/C23H22N4O2/c1-15-5-3-7-17(11-15)13-25-14-24-21-20(25)22(28)27(18-9-10-18)23(29)26(21)19-8-4-6-16(2)12-19/h3-8,11-12,14,18H,9-10,13H2,1-2H3
InChIKeyBCGXKGAFJSAVON-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.35
Rot. Bonds4

About 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46060926) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID46060926
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(C)c2)c1
InChIInChI=1S/C23H22N4O2/c1-15-5-3-7-17(11-15)13-25-14-24-21-20(25)22(28)27(18-9-10-18)23(29)26(21)19-8-4-6-16(2)12-19/h3-8,11-12,14,18H,9-10,13H2,1-2H3
InChIKeyBCGXKGAFJSAVON-UHFFFAOYSA-N
XLogP3.35
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]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 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 46060926) is 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(C)c2)c1.
What is the InChIKey of 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is BCGXKGAFJSAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-5-3-7-17(11-15)13-25-14-24-21-20(25)22(28)27(18-9-10-18)23(29)26(21)19-8-4-6-16(2)12-19/h3-8,11-12,14,18H,9-10,13H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 386.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46060926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).