2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one

C24H22N6O2 — CID 129139595

IUPAC2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCC(C)(O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H22N6O2/c1-24(2,32)19-7-4-3-6-18(19)21-25-14-20-22(28-21)29(23(31)27-20)15-16-8-10-17(11-9-16)30-13-5-12-26-30/h3-14,32H,15H2,1-2H3,(H,27,31)
InChIKeyFYYPTTHJEKDWSC-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one

2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 129139595) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID129139595
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCC(C)(O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H22N6O2/c1-24(2,32)19-7-4-3-6-18(19)21-25-14-20-22(28-21)29(23(31)27-20)15-16-8-10-17(11-9-16)30-13-5-12-26-30/h3-14,32H,15H2,1-2H3,(H,27,31)
InChIKeyFYYPTTHJEKDWSC-UHFFFAOYSA-N
XLogP3.25
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-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 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (CID 129139595) is 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is CC(C)(O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1.
What is the InChIKey of 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is FYYPTTHJEKDWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-24(2,32)19-7-4-3-6-18(19)21-25-14-20-22(28-21)29(23(31)27-20)15-16-8-10-17(11-9-16)30-13-5-12-26-30/h3-14,32H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 426.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 129139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).