2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide

C22H21N5O3S — CID 3937211

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C22H21N5O3S/c1-29-18-9-8-16(10-19(18)30-2)26-20(28)13-31-22-17-11-25-27(21(17)23-14-24-22)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeyZLIFRLVJFYDKGV-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.62
Rot. Bonds8

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3937211) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID3937211
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C22H21N5O3S/c1-29-18-9-8-16(10-19(18)30-2)26-20(28)13-31-22-17-11-25-27(21(17)23-14-24-22)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeyZLIFRLVJFYDKGV-UHFFFAOYSA-N
XLogP3.62
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
Pyrazolopyrimidine derivative 40
CID 90794095
Pyrazolopyrimidine derivative 39
CID 91020834
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
N-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661236
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70682836
N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687067
N-(3,4-dimethoxyphenyl)-2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 4173935
Pyrazolopyrimidine 2
CID 9604948
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 9604955

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide (CID 3937211) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ZLIFRLVJFYDKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-29-18-9-8-16(10-19(18)30-2)26-20(28)13-31-22-17-11-25-27(21(17)23-14-24-22)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,26,28).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3937211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).