5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H20FN7O2 — CID 156863921

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(C)n1
InChIInChI=1S/C23H20FN7O2/c1-12-8-16(9-13(2)27-12)19-20(15-4-6-17(24)7-5-15)28-22(25)31-21(19)29-30(23(31)32)10-18-14(3)33-11-26-18/h4-9,11H,10H2,1-3H3,(H2,25,28)
InChIKeyLUZUCUMDDYNAKC-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.30
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863921) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863921
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(C)n1
InChIInChI=1S/C23H20FN7O2/c1-12-8-16(9-13(2)27-12)19-20(15-4-6-17(24)7-5-15)28-22(25)31-21(19)29-30(23(31)32)10-18-14(3)33-11-26-18/h4-9,11H,10H2,1-3H3,(H2,25,28)
InChIKeyLUZUCUMDDYNAKC-UHFFFAOYSA-N
XLogP3.30
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863703
5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863946
5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760514
5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760071
5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863697
CID 174062172
CID 174062172
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760256
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(pyridazin-3-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863991
5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863898
5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863708
5-amino-2-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864144
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864017

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863921) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LUZUCUMDDYNAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-12-8-16(9-13(2)27-12)19-20(15-4-6-17(24)7-5-15)28-22(25)31-21(19)29-30(23(31)32)10-18-14(3)33-11-26-18/h4-9,11H,10H2,1-3H3,(H2,25,28).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 445.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).