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

C21H25N5O2S — CID 135449154

IUPAC6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C21H25N5O2S/c1-3-15-6-4-5-11-25(15)18(27)13-29-21-23-19-17(20(28)24-21)12-22-26(19)16-9-7-14(2)8-10-16/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,23,24,28)
InChIKeyFKYWOIWVTQIBQX-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.30
Rot. Bonds5

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

6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135449154) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135449154
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C21H25N5O2S/c1-3-15-6-4-5-11-25(15)18(27)13-29-21-23-19-17(20(28)24-21)12-22-26(19)16-9-7-14(2)8-10-16/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,23,24,28)
InChIKeyFKYWOIWVTQIBQX-UHFFFAOYSA-N
XLogP3.30
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135449154) is 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC1CCCCN1C(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FKYWOIWVTQIBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-15-6-4-5-11-25(15)18(27)13-29-21-23-19-17(20(28)24-21)12-22-26(19)16-9-7-14(2)8-10-16/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,23,24,28).
What are the key properties of 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135449154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).