6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H20FN5O2 — CID 135912166

IUPAC6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2ccnc(F)c2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C22H20FN5O2/c23-19-11-15(5-8-24-19)17-4-2-1-3-14(17)12-20-26-21-18(22(29)27-20)13-25-28(21)16-6-9-30-10-7-16/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,26,27,29)
InChIKeyDYDJLBWLPJOEGV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.26
Rot. Bonds4

About 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912166) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912166
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2ccnc(F)c2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C22H20FN5O2/c23-19-11-15(5-8-24-19)17-4-2-1-3-14(17)12-20-26-21-18(22(29)27-20)13-25-28(21)16-6-9-30-10-7-16/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,26,27,29)
InChIKeyDYDJLBWLPJOEGV-UHFFFAOYSA-N
XLogP3.26
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912166) is 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-c2ccnc(F)c2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DYDJLBWLPJOEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-19-11-15(5-8-24-19)17-4-2-1-3-14(17)12-20-26-21-18(22(29)27-20)13-25-28(21)16-6-9-30-10-7-16/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,26,27,29).
What are the key properties of 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 405.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-fluoro-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).