5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C21H19FN6O3 — CID 156863719

IUPAC5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C21H19FN6O3/c22-14-6-3-12(4-7-14)18-17(13-5-8-16(29)24-10-13)19-26-27(11-15-2-1-9-31-15)21(30)28(19)20(23)25-18/h3-8,10,15H,1-2,9,11H2,(H2,23,25)(H,24,29)/t15-/m1/s1
InChIKeyJZBYQSHIBYKIEW-OAHLLOKOSA-N
MW422.42 g/mol
LogP1.81
Rot. Bonds4

About 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863719) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863719
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C21H19FN6O3/c22-14-6-3-12(4-7-14)18-17(13-5-8-16(29)24-10-13)19-26-27(11-15-2-1-9-31-15)21(30)28(19)20(23)25-18/h3-8,10,15H,1-2,9,11H2,(H2,23,25)(H,24,29)/t15-/m1/s1
InChIKeyJZBYQSHIBYKIEW-OAHLLOKOSA-N
XLogP1.81
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-7-(4-fluorophenyl)-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863671
5-Amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863686
5-amino-2-[[(2S)-4,4-difluorooxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863687
5-amino-2-[[(2R)-4,4-difluorooxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863693
5-amino-8-bromo-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863702
8-Bromo-2-[(4,4-difluorooxolan-2-yl)methyl]-5-(methylamino)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863734
5-Amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863745
5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2R,3R)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863750
5-Amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863758
5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863785
5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863786
5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[(2S,3S)-3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760238

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863719) is 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nn(C[C@H]3CCCO3)c(=O)n12.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JZBYQSHIBYKIEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-14-6-3-12(4-7-14)18-17(13-5-8-16(29)24-10-13)19-26-27(11-15-2-1-9-31-15)21(30)28(19)20(23)25-18/h3-8,10,15H,1-2,9,11H2,(H2,23,25)(H,24,29)/t15-/m1/s1.
What are the key properties of 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 422.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-8-(6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).