2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

C25H27N5O2S2 — CID 53050283

IUPAC2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cccc(SC)c3)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C25H27N5O2S2/c1-4-30-23-22(17(2)28-30)27-25(29(24(23)32)14-13-18-9-6-5-7-10-18)34-16-21(31)26-19-11-8-12-20(15-19)33-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,26,31)
InChIKeyPPBOPULGBWSFII-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.62
Rot. Bonds9

About 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53050283) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53050283
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3cccc(SC)c3)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C25H27N5O2S2/c1-4-30-23-22(17(2)28-30)27-25(29(24(23)32)14-13-18-9-6-5-7-10-18)34-16-21(31)26-19-11-8-12-20(15-19)33-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,26,31)
InChIKeyPPBOPULGBWSFII-UHFFFAOYSA-N
XLogP4.62
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050265
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 53050310
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050670
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 53050500
N-(4-chlorophenyl)-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050627
N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937496
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 53050738
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 53050283) is 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is CCn1nc(C)c2nc(SCC(=O)Nc3cccc(SC)c3)n(CCc3ccccc3)c(=O)c21.
What is the InChIKey of 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is PPBOPULGBWSFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-4-30-23-22(17(2)28-30)27-25(29(24(23)32)14-13-18-9-6-5-7-10-18)34-16-21(31)26-19-11-8-12-20(15-19)33-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,26,31).
What are the key properties of 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 493.66 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53050283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).