1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H16F2N4OS — CID 146659096

IUPAC1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C13H16F2N4OS/c1-2-21-12-17-10-9(11(20)18-12)7-16-19(10)8-3-5-13(14,15)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,20)
InChIKeyBYDVRAICFLFPAH-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.98
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146659096) has the molecular formula C13H16F2N4OS and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146659096
Molecular FormulaC13H16F2N4OS
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C13H16F2N4OS/c1-2-21-12-17-10-9(11(20)18-12)7-16-19(10)8-3-5-13(14,15)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,20)
InChIKeyBYDVRAICFLFPAH-UHFFFAOYSA-N
XLogP2.98
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 146659096) is 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BYDVRAICFLFPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4OS/c1-2-21-12-17-10-9(11(20)18-12)7-16-19(10)8-3-5-13(14,15)6-4-8/h7-8H,2-6H2,1H3,(H,17,18,20).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 314.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-ethylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146659096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).