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

C23H28ClN5O2S — CID 53050493

IUPAC2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccccc3Cl)c(=O)c21
InChIInChI=1S/C23H28ClN5O2S/c1-3-29-21-20(15(2)27-29)26-23(32-14-19(30)25-17-10-5-4-6-11-17)28(22(21)31)13-16-9-7-8-12-18(16)24/h7-9,12,17H,3-6,10-11,13-14H2,1-2H3,(H,25,30)
InChIKeyNSAJKRVKNYLOJC-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.16
Rot. Bonds7

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

2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide (PubChem CID 53050493) has the molecular formula C23H28ClN5O2S and a molecular weight of 474.03 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-cyclohexylacetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
PubChem CID53050493
Molecular FormulaC23H28ClN5O2S
Molecular Weight474.03 g/mol
Exact Mass473.17
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
SMILESCCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccccc3Cl)c(=O)c21
InChIInChI=1S/C23H28ClN5O2S/c1-3-29-21-20(15(2)27-29)26-23(32-14-19(30)25-17-10-5-4-6-11-17)28(22(21)31)13-16-9-7-8-12-18(16)24/h7-9,12,17H,3-6,10-11,13-14H2,1-2H3,(H,25,30)
InChIKeyNSAJKRVKNYLOJC-UHFFFAOYSA-N
XLogP4.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.16
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-(3,4-dimethylphenyl)acetamide
CID 53050500
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
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-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 53050347
5-chloro-1-[(2-chlorophenyl)methyl]-N-cyclohexyl-3-methylpyrazole-4-carboxamide
CID 29200902
2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 19587729
N-(3-chlorophenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050670
1-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050362
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
CID 53206525
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
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

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-cyclohexylacetamide?
The IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide (CID 53050493) is 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide.
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-cyclohexylacetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide is CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)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-cyclohexylacetamide?
The InChIKey is NSAJKRVKNYLOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S/c1-3-29-21-20(15(2)27-29)26-23(32-14-19(30)25-17-10-5-4-6-11-17)28(22(21)31)13-16-9-7-8-12-18(16)24/h7-9,12,17H,3-6,10-11,13-14H2,1-2H3,(H,25,30).
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-cyclohexylacetamide?
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide has a molecular weight of 474.03 g/mol, XLogP of 4.16, 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-cyclohexylacetamide is sourced from PubChem (CID 53050493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).