N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C20H16ClN5O3S2 — CID 2662167

IUPACN-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H16ClN5O3S2/c1-31(28,29)14-7-8-16(21)17(9-14)25-18(27)11-30-20-15-10-24-26(19(15)22-12-23-20)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,25,27)
InChIKeyMYKMXJRWFHGANT-UHFFFAOYSA-N
MW473.97 g/mol
LogP3.60
Rot. Bonds6

About N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2662167) has the molecular formula C20H16ClN5O3S2 and a molecular weight of 473.97 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID2662167
Molecular FormulaC20H16ClN5O3S2
Molecular Weight473.97 g/mol
Exact Mass473.04
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H16ClN5O3S2/c1-31(28,29)14-7-8-16(21)17(9-14)25-18(27)11-30-20-15-10-24-26(19(15)22-12-23-20)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,25,27)
InChIKeyMYKMXJRWFHGANT-UHFFFAOYSA-N
XLogP3.60
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 9319985
N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2043166
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 3459415

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 2662167) is N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MYKMXJRWFHGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S2/c1-31(28,29)14-7-8-16(21)17(9-14)25-18(27)11-30-20-15-10-24-26(19(15)22-12-23-20)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,25,27).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 473.97 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2662167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).