6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H17FN4O2 — CID 135908550

IUPAC6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)c2ccccc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H17FN4O2/c18-14(11-4-2-1-3-5-11)15-20-16-13(17(23)21-15)10-19-22(16)12-6-8-24-9-7-12/h1-5,10,12,14H,6-9H2,(H,20,21,23)
InChIKeyBCTAGCDUDXCTOO-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.53
Rot. Bonds3

About 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908550) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908550
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)c2ccccc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H17FN4O2/c18-14(11-4-2-1-3-5-11)15-20-16-13(17(23)21-15)10-19-22(16)12-6-8-24-9-7-12/h1-5,10,12,14H,6-9H2,(H,20,21,23)
InChIKeyBCTAGCDUDXCTOO-UHFFFAOYSA-N
XLogP2.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908550) is 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)c2ccccc2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BCTAGCDUDXCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-14(11-4-2-1-3-5-11)15-20-16-13(17(23)21-15)10-19-22(16)12-6-8-24-9-7-12/h1-5,10,12,14H,6-9H2,(H,20,21,23).
What are the key properties of 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 328.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[fluoro(phenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).