N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C22H21N5O2S — CID 993512

IUPACN-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc2ccccc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-29-18-9-7-17(8-10-18)26-20(28)14-30-22-19-13-25-27(21(19)23-15-24-22)12-11-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,26,28)
InChIKeyCXKWOPLWAVNNRW-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.81
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 993512) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID993512
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc2ccccc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-29-18-9-7-17(8-10-18)26-20(28)14-30-22-19-13-25-27(21(19)23-15-24-22)12-11-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,26,28)
InChIKeyCXKWOPLWAVNNRW-UHFFFAOYSA-N
XLogP3.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Thienopyrimidine deriv. 15
CID 6539992
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866545
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
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
N-(4-Acetylamino-phenyl)-2-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 3652913
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70682836

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 993512) is N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is CXKWOPLWAVNNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-29-18-9-7-17(8-10-18)26-20(28)14-30-22-19-13-25-27(21(19)23-15-24-22)12-11-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,26,28).
What are the key properties of N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 419.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 993512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).