6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H20FN5O2 — CID 135912171

IUPAC6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2ccc(F)nc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C22H20FN5O2/c23-19-6-5-15(12-24-19)17-4-2-1-3-14(17)11-20-26-21-18(22(29)27-20)13-25-28(21)16-7-9-30-10-8-16/h1-6,12-13,16H,7-11H2,(H,26,27,29)
InChIKeyFFLDRLWGIKQOAM-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.26
Rot. Bonds4

About 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912171) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912171
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2ccc(F)nc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C22H20FN5O2/c23-19-6-5-15(12-24-19)17-4-2-1-3-14(17)11-20-26-21-18(22(29)27-20)13-25-28(21)16-7-9-30-10-8-16/h1-6,12-13,16H,7-11H2,(H,26,27,29)
InChIKeyFFLDRLWGIKQOAM-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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Related Compounds

Osoresnontrine
CID 135908617
6-[(3S,4S)-1-(4-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886489
6-Benzyl-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135908600
6-{(3S,4S)-4-methyl-1-[(6-methylpyridin-3-yl)methyl]pyrrolidin-3-yl}-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886467
6-[(3S,4S)-1-(3-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886483
6-[(3S,4S)-1-(2-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886495
6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136128521
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870073
1-[4-(Cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90332058
US11344549, Example 137
CID 154628210
(5R,7S)-N-[(4-fluorophenyl)methyl]-5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234640
(5R,7S)-7-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-5-(5-methyl-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234647

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912171) is 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-c2ccc(F)nc2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FFLDRLWGIKQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-19-6-5-15(12-24-19)17-4-2-1-3-14(17)11-20-26-21-18(22(29)27-20)13-25-28(21)16-7-9-30-10-8-16/h1-6,12-13,16H,7-11H2,(H,26,27,29).
What are the key properties of 6-[[2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[2-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).