1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H21N5O2S — CID 136637879

IUPAC1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)c1
InChIInChI=1S/C19H21N5O2S/c1-13-6-5-7-14(10-13)24-17-15(11-20-24)18(26)22-19(21-17)27-12-16(25)23-8-3-2-4-9-23/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,22,26)
InChIKeyMEIOCRXSCFDSOE-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.52
Rot. Bonds4

About 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136637879) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136637879
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)c1
InChIInChI=1S/C19H21N5O2S/c1-13-6-5-7-14(10-13)24-17-15(11-20-24)18(26)22-19(21-17)27-12-16(25)23-8-3-2-4-9-23/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,22,26)
InChIKeyMEIOCRXSCFDSOE-UHFFFAOYSA-N
XLogP2.52
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135412427
1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873733
4-[2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 135558460
N-methyl-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637970
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867
2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-prop-2-enylacetamide
CID 136637973
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637927

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136637879) is 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MEIOCRXSCFDSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-6-5-7-14(10-13)24-17-15(11-20-24)18(26)22-19(21-17)27-12-16(25)23-8-3-2-4-9-23/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,22,26).
What are the key properties of 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 383.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136637879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).