2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide

C26H28N4O3S — CID 50804531

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
SMILESCCc1ccc(CNC(=O)CSc2cc(C)nc3c(-c4ccc(OC)c(OC)c4)cnn23)cc1
InChIInChI=1S/C26H28N4O3S/c1-5-18-6-8-19(9-7-18)14-27-24(31)16-34-25-12-17(2)29-26-21(15-28-30(25)26)20-10-11-22(32-3)23(13-20)33-4/h6-13,15H,5,14,16H2,1-4H3,(H,27,31)
InChIKeyJQTYNOVRVXTEIN-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.69
Rot. Bonds9

About 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide

2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide (PubChem CID 50804531) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
PubChem CID50804531
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
SMILESCCc1ccc(CNC(=O)CSc2cc(C)nc3c(-c4ccc(OC)c(OC)c4)cnn23)cc1
InChIInChI=1S/C26H28N4O3S/c1-5-18-6-8-19(9-7-18)14-27-24(31)16-34-25-12-17(2)29-26-21(15-28-30(25)26)20-10-11-22(32-3)23(13-20)33-4/h6-13,15H,5,14,16H2,1-4H3,(H,27,31)
InChIKeyJQTYNOVRVXTEIN-UHFFFAOYSA-N
XLogP4.69
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804537
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 50804369
N-[(2-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804378
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 50804241
N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 46358756
N-[(2R)-butan-2-yl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 92893191
3-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255771
N-cyclopentyl-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804416
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide
CID 100590819

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide (CID 50804531) is 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide is CCc1ccc(CNC(=O)CSc2cc(C)nc3c(-c4ccc(OC)c(OC)c4)cnn23)cc1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide?
The InChIKey is JQTYNOVRVXTEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-5-18-6-8-19(9-7-18)14-27-24(31)16-34-25-12-17(2)29-26-21(15-28-30(25)26)20-10-11-22(32-3)23(13-20)33-4/h6-13,15H,5,14,16H2,1-4H3,(H,27,31).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide?
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide is sourced from PubChem (CID 50804531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).