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

C19H21N5O2S — CID 135449164

IUPAC1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)cc1
InChIInChI=1S/C19H21N5O2S/c1-13-5-7-14(8-6-13)24-17-15(11-20-24)18(26)22-19(21-17)27-12-16(25)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,21,22,26)
InChIKeyVRNQPCARTXBASB-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.52
Rot. Bonds4

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

1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135449164) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135449164
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)cc1
InChIInChI=1S/C19H21N5O2S/c1-13-5-7-14(8-6-13)24-17-15(11-20-24)18(26)22-19(21-17)27-12-16(25)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,21,22,26)
InChIKeyVRNQPCARTXBASB-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135449164) is 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VRNQPCARTXBASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-5-7-14(8-6-13)24-17-15(11-20-24)18(26)22-19(21-17)27-12-16(25)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,21,22,26).
What are the key properties of 1-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-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-(4-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135449164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).