4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide

C23H23N7O4S — CID 90725181

IUPAC4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C23H23N7O4S/c1-34-19-5-3-4-18(12-19)30-22-20(14-28-30)21(25-15-26-22)29-27-13-16-6-8-17(9-7-16)23(31)24-10-11-35(2,32)33/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,31)/b29-27+
InChIKeyVBQRUEFHEGUGOR-ORIPQNMZSA-N
MW493.55 g/mol
LogP2.88
Rot. Bonds9

About 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide

4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 90725181) has the molecular formula C23H23N7O4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide
PubChem CID90725181
Molecular FormulaC23H23N7O4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C23H23N7O4S/c1-34-19-5-3-4-18(12-19)30-22-20(14-28-30)21(25-15-26-22)29-27-13-16-6-8-17(9-7-16)23(31)24-10-11-35(2,32)33/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,31)/b29-27+
InChIKeyVBQRUEFHEGUGOR-ORIPQNMZSA-N
XLogP2.88
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Difluoro-N-(3-Methoxy-2h-Pyrazolo[3,4-B]pyridin-5-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44223206
6-(1,1-Dioxidothiomorpholin-4-Yl)-N-(3-Methoxyphenyl)-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49817355
Pyrazolopyrimidine derivative 40
CID 90794095
Pyrazolopyrimidine derivative 39
CID 91020834
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
2-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039007
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
Pyrazolopyrimidine 2
CID 9604948
N-[(E)-[4-(ethylaminomethyl)phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604954
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 9604955
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methanesulfonamide
CID 9604956

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide (CID 90725181) is 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1.
What is the InChIKey of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is VBQRUEFHEGUGOR-ORIPQNMZSA-N. The full InChI is InChI=1S/C23H23N7O4S/c1-34-19-5-3-4-18(12-19)30-22-20(14-28-30)21(25-15-26-22)29-27-13-16-6-8-17(9-7-16)23(31)24-10-11-35(2,32)33/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,31)/b29-27+.
What are the key properties of 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide?
4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 493.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 90725181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).