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

C24H22N6O — CID 129140147

IUPAC2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H22N6O/c1-16(2)19-6-3-4-7-20(19)22-25-14-21-23(28-22)29(24(31)27-21)15-17-8-10-18(11-9-17)30-13-5-12-26-30/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyYJPVJGSRFKFSIN-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.14
Rot. Bonds5

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

2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 129140147) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID129140147
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H22N6O/c1-16(2)19-6-3-4-7-20(19)22-25-14-21-23(28-22)29(24(31)27-21)15-17-8-10-18(11-9-17)30-13-5-12-26-30/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyYJPVJGSRFKFSIN-UHFFFAOYSA-N
XLogP4.14
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (CID 129140147) is 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1.
What is the InChIKey of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is YJPVJGSRFKFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-16(2)19-6-3-4-7-20(19)22-25-14-21-23(28-22)29(24(31)27-21)15-17-8-10-18(11-9-17)30-13-5-12-26-30/h3-14,16H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 410.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 129140147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).