6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H15FN4OS — CID 135412544

IUPAC6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H15FN4OS/c1-3-9(2)22-15-18-13-12(14(21)19-15)8-17-20(13)11-6-4-10(16)5-7-11/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyAWVMXECQNDXIGY-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.14
Rot. Bonds4

About 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135412544) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135412544
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H15FN4OS/c1-3-9(2)22-15-18-13-12(14(21)19-15)8-17-20(13)11-6-4-10(16)5-7-11/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyAWVMXECQNDXIGY-UHFFFAOYSA-N
XLogP3.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135412544) is 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AWVMXECQNDXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-3-9(2)22-15-18-13-12(14(21)19-15)8-17-20(13)11-6-4-10(16)5-7-11/h4-9H,3H2,1-2H3,(H,18,19,21).
What are the key properties of 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 318.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135412544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).