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

C18H18FN5O2S — CID 135506251

IUPAC1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C18H18FN5O2S/c19-12-4-6-13(7-5-12)24-16-14(10-20-24)17(26)22-18(21-16)27-11-15(25)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2,(H,21,22,26)
InChIKeyBHHPWCKBDPKEGO-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.35
Rot. Bonds4

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

1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135506251) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135506251
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C18H18FN5O2S/c19-12-4-6-13(7-5-12)24-16-14(10-20-24)17(26)22-18(21-16)27-11-15(25)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2,(H,21,22,26)
InChIKeyBHHPWCKBDPKEGO-UHFFFAOYSA-N
XLogP2.35
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135506251) is 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCCC1.
What is the InChIKey of 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BHHPWCKBDPKEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-12-4-6-13(7-5-12)24-16-14(10-20-24)17(26)22-18(21-16)27-11-15(25)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2,(H,21,22,26).
What are the key properties of 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 387.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135506251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).