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

C23H20FN7O3 — CID 156863901

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-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(CO)n1
InChIInChI=1S/C23H20FN7O3/c1-12-7-15(8-17(10-32)27-12)19-20(14-3-5-16(24)6-4-14)28-22(25)31-21(19)29-30(23(31)33)9-18-13(2)34-11-26-18/h3-8,11,32H,9-10H2,1-2H3,(H2,25,28)
InChIKeyHVNGMANVEVLLGH-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.49
Rot. Bonds5

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

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863901) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863901
Molecular FormulaC23H20FN7O3
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-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(CO)n1
InChIInChI=1S/C23H20FN7O3/c1-12-7-15(8-17(10-32)27-12)19-20(14-3-5-16(24)6-4-14)28-22(25)31-21(19)29-30(23(31)33)9-18-13(2)34-11-26-18/h3-8,11,32H,9-10H2,1-2H3,(H2,25,28)
InChIKeyHVNGMANVEVLLGH-UHFFFAOYSA-N
XLogP2.49
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-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-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863901) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-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-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-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-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-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(CO)n1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HVNGMANVEVLLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-12-7-15(8-17(10-32)27-12)19-20(14-3-5-16(24)6-4-14)28-22(25)31-21(19)29-30(23(31)33)9-18-13(2)34-11-26-18/h3-8,11,32H,9-10H2,1-2H3,(H2,25,28).
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 461.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).