9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C25H23ClN6O — CID 129140065

IUPAC9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCc1cc(Cl)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C25H23ClN6O/c1-15(2)19-6-4-5-7-20(19)23-27-13-21-24(29-23)31(25(33)28-21)14-17-8-10-18(11-9-17)32-22(26)12-16(3)30-32/h4-13,15H,14H2,1-3H3,(H,28,33)
InChIKeyNCVKKSWLUYNUHO-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.11
Rot. Bonds5

About 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140065) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140065
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC Name9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCc1cc(Cl)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C25H23ClN6O/c1-15(2)19-6-4-5-7-20(19)23-27-13-21-24(29-23)31(25(33)28-21)14-17-8-10-18(11-9-17)32-22(26)12-16(3)30-32/h4-13,15H,14H2,1-3H3,(H,28,33)
InChIKeyNCVKKSWLUYNUHO-UHFFFAOYSA-N
XLogP5.11
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one 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 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140065) is 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is Cc1cc(Cl)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.
What is the InChIKey of 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is NCVKKSWLUYNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-15(2)19-6-4-5-7-20(19)23-27-13-21-24(29-23)31(25(33)28-21)14-17-8-10-18(11-9-17)32-22(26)12-16(3)30-32/h4-13,15H,14H2,1-3H3,(H,28,33).
What are the key properties of 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 458.95 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).