3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C27H18ClN7O3S — CID 24781339

IUPAC3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1
InChIInChI=1S/C27H18ClN7O3S/c28-19-8-10-20(11-9-19)34-25(18-6-4-17(5-7-18)24-16-30-12-13-31-24)33-26-23(27(34)36)15-32-35(26)21-2-1-3-22(14-21)39(29,37)38/h1-16H,(H2,29,37,38)
InChIKeyNWAIAQGEFUDEIJ-UHFFFAOYSA-N
MW556.01 g/mol
LogP4.00
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 24781339) has the molecular formula C27H18ClN7O3S and a molecular weight of 556.01 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID24781339
Molecular FormulaC27H18ClN7O3S
Molecular Weight556.01 g/mol
Exact Mass555.09
IUPAC Name3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1
InChIInChI=1S/C27H18ClN7O3S/c28-19-8-10-20(11-9-19)34-25(18-6-4-17(5-7-18)24-16-30-12-13-31-24)33-26-23(27(34)36)15-32-35(26)21-2-1-3-22(14-21)39(29,37)38/h1-16H,(H2,29,37,38)
InChIKeyNWAIAQGEFUDEIJ-UHFFFAOYSA-N
XLogP4.00
TPSA138.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(5-(4-Chlorophenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 23655076
5-(4-Chloro-phenyl)-1-phenyl-6-(4-pyrazin-2-yl-phenyl)-1,5-dihydro-pyrazolo(3,4-d)pyrimidin-4-one
CID 57898084
5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 69292769
5-(4-Chloro-phenyl)-7-difluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid[3-(4-methyl-piperazine-1-sulfonyl)-phenyl]-amide
CID 69293088
5-(4-Chloro-phenyl)-1-phenyl-6-(4-pyridin-2-yl-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 11518533
5-(4-Chlorophenyl)-6-[4-(2-methylpyrimidin-4-yl)phenyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 11518812
5-(4-Chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 11684359
3-[1-(4-Chloro-phenyl)-6-oxo-2-(4-pyrazin-2-yl-phenyl)-1,6-dihydro-purin-9-yl]-benzene sulfonamide
CID 16755793
5-[4-(2-Aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 24781031
6-[4-(6-Amino-3-pyridinyl)phenyl]-5-(4-chlorophenyl)-1-(3-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 24781033
3-[6-[4-(5-Amino-2-pyridinyl)phenyl]-5-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 24781187
5-(4-Chloro-phenyl)-1-(3-methanesulfonyl-phenyl)-6-(4-pyrimidin-2-yl-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 24781188

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 24781339) is 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccc(-c5cnccn5)cc4)nc32)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is NWAIAQGEFUDEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN7O3S/c28-19-8-10-20(11-9-19)34-25(18-6-4-17(5-7-18)24-16-30-12-13-31-24)33-26-23(27(34)36)15-32-35(26)21-2-1-3-22(14-21)39(29,37)38/h1-16H,(H2,29,37,38).
What are the key properties of 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 556.01 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-4-oxo-6-(4-pyrazin-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24781339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).