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

C25H26ClN5O2S — CID 53050500

IUPAC2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccccc3Cl)c(=O)c21
InChIInChI=1S/C25H26ClN5O2S/c1-5-31-23-22(17(4)29-31)28-25(30(24(23)33)13-18-8-6-7-9-20(18)26)34-14-21(32)27-19-11-10-15(2)16(3)12-19/h6-12H,5,13-14H2,1-4H3,(H,27,32)
InChIKeyIRDWCLDOMHJLGJ-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.97
Rot. Bonds7

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

2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (PubChem CID 53050500) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
PubChem CID53050500
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccccc3Cl)c(=O)c21
InChIInChI=1S/C25H26ClN5O2S/c1-5-31-23-22(17(4)29-31)28-25(30(24(23)33)13-18-8-6-7-9-20(18)26)34-14-21(32)27-19-11-10-15(2)16(3)12-19/h6-12H,5,13-14H2,1-4H3,(H,27,32)
InChIKeyIRDWCLDOMHJLGJ-UHFFFAOYSA-N
XLogP4.97
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
CID 53050493
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
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
N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050670
N-(4-chlorophenyl)-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050627
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-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53050283
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
2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 53050347

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccccc3Cl)c(=O)c21.
What is the InChIKey of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is IRDWCLDOMHJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-5-31-23-22(17(4)29-31)28-25(30(24(23)33)13-18-8-6-7-9-20(18)26)34-14-21(32)27-19-11-10-15(2)16(3)12-19/h6-12H,5,13-14H2,1-4H3,(H,27,32).
What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 496.04 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 53050500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).