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

C23H20FN7O4 — CID 156863913

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(CO)n1
InChIInChI=1S/C23H20FN7O4/c1-12-17(26-11-35-12)9-30-23(33)31-21(29-30)19(14-7-16(10-32)27-18(8-14)34-2)20(28-22(31)25)13-3-5-15(24)6-4-13/h3-8,11,32H,9-10H2,1-2H3,(H2,25,28)
InChIKeySSQJWKJNNAFSIX-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.19
Rot. Bonds6

About 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-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-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863913) has the molecular formula C23H20FN7O4 and a molecular weight of 477.46 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-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-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863913
Molecular FormulaC23H20FN7O4
Molecular Weight477.46 g/mol
Exact Mass477.16
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(CO)n1
InChIInChI=1S/C23H20FN7O4/c1-12-17(26-11-35-12)9-30-23(33)31-21(29-30)19(14-7-16(10-32)27-18(8-14)34-2)20(28-22(31)25)13-3-5-15(24)6-4-13/h3-8,11,32H,9-10H2,1-2H3,(H2,25,28)
InChIKeySSQJWKJNNAFSIX-UHFFFAOYSA-N
XLogP2.19
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-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-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863913) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-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-methoxy-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-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-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-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SSQJWKJNNAFSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O4/c1-12-17(26-11-35-12)9-30-23(33)31-21(29-30)19(14-7-16(10-32)27-18(8-14)34-2)20(28-22(31)25)13-3-5-15(24)6-4-13/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-methoxy-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-methoxy-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 477.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-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 156863913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).