2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

C23H23N5OS — CID 3459415

IUPAC2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4C(C)C)ncnc32)cc1
InChIInChI=1S/C23H23N5OS/c1-15(2)18-6-4-5-7-20(18)27-21(29)13-30-23-19-12-26-28(22(19)24-14-25-23)17-10-8-16(3)9-11-17/h4-12,14-15H,13H2,1-3H3,(H,27,29)
InChIKeyCIYMOTOLUZXJNH-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.98
Rot. Bonds6

About 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 3459415) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
PubChem CID3459415
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4C(C)C)ncnc32)cc1
InChIInChI=1S/C23H23N5OS/c1-15(2)18-6-4-5-7-20(18)27-21(29)13-30-23-19-12-26-28(22(19)24-14-25-23)17-10-8-16(3)9-11-17/h4-12,14-15H,13H2,1-3H3,(H,27,29)
InChIKeyCIYMOTOLUZXJNH-UHFFFAOYSA-N
XLogP4.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 3758658
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199952
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3193783
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 9319985

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (CID 3459415) is 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccccc4C(C)C)ncnc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is CIYMOTOLUZXJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15(2)18-6-4-5-7-20(18)27-21(29)13-30-23-19-12-26-28(22(19)24-14-25-23)17-10-8-16(3)9-11-17/h4-12,14-15H,13H2,1-3H3,(H,27,29).
What are the key properties of 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 417.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3459415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).