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

C22H21N5O3S — CID 1445511

IUPACN-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-18-8-4-15(5-9-18)26-20(28)13-31-22-19-12-25-27(21(19)23-14-24-22)16-6-10-17(29-2)11-7-16/h4-12,14H,3,13H2,1-2H3,(H,26,28)
InChIKeyVYUCZGPHPCKCFA-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.95
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 1445511) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID1445511
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-18-8-4-15(5-9-18)26-20(28)13-31-22-19-12-25-27(21(19)23-14-24-22)16-6-10-17(29-2)11-7-16/h4-12,14H,3,13H2,1-2H3,(H,26,28)
InChIKeyVYUCZGPHPCKCFA-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445507
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852
N-[4-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
CID 1445514
ethyl 4-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
CID 18561824
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,5-diethoxyphenyl)acetamide
CID 1445584
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 46693282
cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 1445471
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
methyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193817
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2043166

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 1445511) is N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is VYUCZGPHPCKCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-18-8-4-15(5-9-18)26-20(28)13-31-22-19-12-25-27(21(19)23-14-24-22)16-6-10-17(29-2)11-7-16/h4-12,14H,3,13H2,1-2H3,(H,26,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 435.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 1445511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).