N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

C25H27N5O2S — CID 20937382

IUPACN-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIInChI=1S/C25H27N5O2S/c1-5-29-14-21-23(28-29)24(32)30(13-19-9-6-16(2)7-10-19)25(27-21)33-15-22(31)26-20-11-8-17(3)18(4)12-20/h6-12,14H,5,13,15H2,1-4H3,(H,26,31)
InChIKeyIBXLPJCRZKISBK-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.32
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 20937382) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID20937382
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIInChI=1S/C25H27N5O2S/c1-5-29-14-21-23(28-29)24(32)30(13-19-9-6-16(2)7-10-19)25(27-21)33-15-22(31)26-20-11-8-17(3)18(4)12-20/h6-12,14H,5,13,15H2,1-4H3,(H,26,31)
InChIKeyIBXLPJCRZKISBK-UHFFFAOYSA-N
XLogP4.32
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20937378
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
N-(2,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937456
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
N-[(2-chlorophenyl)methyl]-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937376
6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 20937431
N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937496

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 20937382) is N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is CCn1cc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(C)cc3)c(=O)c2n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is IBXLPJCRZKISBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-5-29-14-21-23(28-29)24(32)30(13-19-9-6-16(2)7-10-19)25(27-21)33-15-22(31)26-20-11-8-17(3)18(4)12-20/h6-12,14H,5,13,15H2,1-4H3,(H,26,31).
What are the key properties of N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 461.59 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 20937382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).