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

C22H21N5O4S — CID 16507574

IUPAC2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-17-9-14(10-18(30-2)20(17)31-3)26-19(28)12-32-22-16-11-25-27(21(16)23-13-24-22)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,26,28)
InChIKeyYOXBWMYYBJGBFQ-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.57
Rot. Bonds8

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

2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 16507574) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID16507574
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-17-9-14(10-18(30-2)20(17)31-3)26-19(28)12-32-22-16-11-25-27(21(16)23-13-24-22)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,26,28)
InChIKeyYOXBWMYYBJGBFQ-UHFFFAOYSA-N
XLogP3.57
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445511
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 1445422
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide (CID 16507574) is 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is YOXBWMYYBJGBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-29-17-9-14(10-18(30-2)20(17)31-3)26-19(28)12-32-22-16-11-25-27(21(16)23-13-24-22)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,26,28).
What are the key properties of 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 16507574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).