1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19N5O3S — CID 135412427

IUPAC1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCOCC4)nc32)cc1
InChIInChI=1S/C18H19N5O3S/c1-12-2-4-13(5-3-12)23-16-14(10-19-23)17(25)21-18(20-16)27-11-15(24)22-6-8-26-9-7-22/h2-5,10H,6-9,11H2,1H3,(H,20,21,25)
InChIKeyQBGMPRCGUKQNRE-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.37
Rot. Bonds4

About 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135412427) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135412427
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCOCC4)nc32)cc1
InChIInChI=1S/C18H19N5O3S/c1-12-2-4-13(5-3-12)23-16-14(10-19-23)17(25)21-18(20-16)27-11-15(24)22-6-8-26-9-7-22/h2-5,10H,6-9,11H2,1H3,(H,20,21,25)
InChIKeyQBGMPRCGUKQNRE-UHFFFAOYSA-N
XLogP1.37
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135412427) is 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCOCC4)nc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QBGMPRCGUKQNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12-2-4-13(5-3-12)23-16-14(10-19-23)17(25)21-18(20-16)27-11-15(24)22-6-8-26-9-7-22/h2-5,10H,6-9,11H2,1H3,(H,20,21,25).
What are the key properties of 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 385.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135412427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).