1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C16H16N4O2S — CID 47088427

IUPAC1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(C)cc1C(=O)CSc1ncnc2c1cnn2C
InChIInChI=1S/C16H16N4O2S/c1-10-4-5-14(22-3)11(6-10)13(21)8-23-16-12-7-19-20(2)15(12)17-9-18-16/h4-7,9H,8H2,1-3H3
InChIKeyJZLKLUPHRUJXCN-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.66
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 47088427) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID47088427
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(C)cc1C(=O)CSc1ncnc2c1cnn2C
InChIInChI=1S/C16H16N4O2S/c1-10-4-5-14(22-3)11(6-10)13(21)8-23-16-12-7-19-20(2)15(12)17-9-18-16/h4-7,9H,8H2,1-3H3
InChIKeyJZLKLUPHRUJXCN-UHFFFAOYSA-N
XLogP2.66
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105403
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 18141128
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
N-(2-methoxydibenzofuran-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104422
1-(2-methyl-1H-indol-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 51319726
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 42103959
N-(1-methoxypropan-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 46694718
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
N-(2-methoxy-5-methylphenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16608567

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 47088427) is 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(C)cc1C(=O)CSc1ncnc2c1cnn2C.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is JZLKLUPHRUJXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-4-5-14(22-3)11(6-10)13(21)8-23-16-12-7-19-20(2)15(12)17-9-18-16/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 328.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 47088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).