2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide

C26H29N5O3S — CID 53050455

IUPAC2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccccc2OC)cc1
InChIInChI=1S/C26H29N5O3S/c1-5-18-11-13-20(14-12-18)27-22(32)16-35-26-28-23-17(3)29-31(6-2)24(23)25(33)30(26)15-19-9-7-8-10-21(19)34-4/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)
InChIKeyRFUAKWSZYGNYMM-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.27
Rot. Bonds9

About 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide

2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide (PubChem CID 53050455) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
PubChem CID53050455
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccccc2OC)cc1
InChIInChI=1S/C26H29N5O3S/c1-5-18-11-13-20(14-12-18)27-22(32)16-35-26-28-23-17(3)29-31(6-2)24(23)25(33)30(26)15-19-9-7-8-10-21(19)34-4/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)
InChIKeyRFUAKWSZYGNYMM-UHFFFAOYSA-N
XLogP4.27
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473
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
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050489
N-(4-chlorophenyl)-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050627
methyl 4-[[2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate
CID 53050757
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 53050514
N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050344
N-(2-ethoxyphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050735
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
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53050629
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
CID 53050493

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide (CID 53050455) is 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccccc2OC)cc1.
What is the InChIKey of 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The InChIKey is RFUAKWSZYGNYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-5-18-11-13-20(14-12-18)27-22(32)16-35-26-28-23-17(3)29-31(6-2)24(23)25(33)30(26)15-19-9-7-8-10-21(19)34-4/h7-14H,5-6,15-16H2,1-4H3,(H,27,32).
What are the key properties of 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide has a molecular weight of 491.62 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 53050455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).