N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C22H20N6O2S — CID 3652913

IUPACN-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15(29)26-17-7-9-18(10-8-17)27-20(30)13-31-22-19-11-25-28(21(19)23-14-24-22)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyRYVWYTXJSBTBBN-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.56
Rot. Bonds7

About N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 3652913) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID3652913
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15(29)26-17-7-9-18(10-8-17)27-20(30)13-31-22-19-11-25-28(21(19)23-14-24-22)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyRYVWYTXJSBTBBN-UHFFFAOYSA-N
XLogP3.56
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
1-(Phenylmethyl)-4-(phenylmethylthio)pyrazolo[3,4-d]pyrimidine
CID 3842823
2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-hexanoic acid amide
CID 10248600
2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-hexanoic acid amide
CID 10450937
N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 3984871
1-(4-fluorophenyl)-4-((pyridin-3-ylmethyl)thio)-1H-pyrazolo[3,4-d]pyrimidine
CID 7162108
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
N-(oxolan-2-ylmethyl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16312568
[2-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 645281

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 3652913) is N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is RYVWYTXJSBTBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-15(29)26-17-7-9-18(10-8-17)27-20(30)13-31-22-19-11-25-28(21(19)23-14-24-22)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 432.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3652913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).