cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

C20H22N4O3S — CID 1445471

IUPACcyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCOc1ccc(-n2ncc3c(SCC(=O)OC4CCCCC4)ncnc32)cc1
InChIInChI=1S/C20H22N4O3S/c1-26-15-9-7-14(8-10-15)24-19-17(11-23-24)20(22-13-21-19)28-12-18(25)27-16-5-3-2-4-6-16/h7-11,13,16H,2-6,12H2,1H3
InChIKeyZYTJAZLHABVYLS-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.79
Rot. Bonds6

About cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 1445471) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namecyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID1445471
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Namecyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCOc1ccc(-n2ncc3c(SCC(=O)OC4CCCCC4)ncnc32)cc1
InChIInChI=1S/C20H22N4O3S/c1-26-15-9-7-14(8-10-15)24-19-17(11-23-24)20(22-13-21-19)28-12-18(25)27-16-5-3-2-4-6-16/h7-11,13,16H,2-6,12H2,1H3
InChIKeyZYTJAZLHABVYLS-UHFFFAOYSA-N
XLogP3.79
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445511
N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445507
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 46693282
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
N-cyclohexyl-N-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653467
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445527
methyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193817
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (CID 1445471) is cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is COc1ccc(-n2ncc3c(SCC(=O)OC4CCCCC4)ncnc32)cc1.
What is the InChIKey of cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is ZYTJAZLHABVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-26-15-9-7-14(8-10-15)24-19-17(11-23-24)20(22-13-21-19)28-12-18(25)27-16-5-3-2-4-6-16/h7-11,13,16H,2-6,12H2,1H3.
What are the key properties of cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 398.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 1445471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).