5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C28H19ClN6O3S — CID 24781188

IUPAC5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ncccn5)cc4)nc32)c1
InChIInChI=1S/C28H19ClN6O3S/c1-39(37,38)23-5-2-4-22(16-23)35-27-24(17-32-35)28(36)34(21-12-10-20(29)11-13-21)26(33-27)19-8-6-18(7-9-19)25-30-14-3-15-31-25/h2-17H,1H3
InChIKeyCYIJYHWUCCCKRY-UHFFFAOYSA-N
MW555.02 g/mol
LogP4.75
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 24781188) has the molecular formula C28H19ClN6O3S and a molecular weight of 555.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID24781188
Molecular FormulaC28H19ClN6O3S
Molecular Weight555.02 g/mol
Exact Mass554.09
IUPAC Name5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ncccn5)cc4)nc32)c1
InChIInChI=1S/C28H19ClN6O3S/c1-39(37,38)23-5-2-4-22(16-23)35-27-24(17-32-35)28(36)34(21-12-10-20(29)11-13-21)26(33-27)19-8-6-18(7-9-19)25-30-14-3-15-31-25/h2-17H,1H3
InChIKeyCYIJYHWUCCCKRY-UHFFFAOYSA-N
XLogP4.75
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.02
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 24781188) is 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is CS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5ncccn5)cc4)nc32)c1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CYIJYHWUCCCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O3S/c1-39(37,38)23-5-2-4-22(16-23)35-27-24(17-32-35)28(36)34(21-12-10-20(29)11-13-21)26(33-27)19-8-6-18(7-9-19)25-30-14-3-15-31-25/h2-17H,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 555.02 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 24781188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).