5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H20FN7O3 — CID 156864002

IUPAC5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)c(=O)[nH]4)nc23)cc(CO)n1
InChIInChI=1S/C24H20FN7O3/c1-13-9-15(10-17(12-33)27-13)19-20(14-5-3-2-4-6-14)29-23(26)32-21(19)30-31(24(32)35)11-16-7-8-18(25)22(34)28-16/h2-10,33H,11-12H2,1H3,(H2,26,29)(H,28,34)
InChIKeyXJJOFSSBCRHEMF-UHFFFAOYSA-N
MW473.47 g/mol
LogP1.88
Rot. Bonds5

About 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156864002) has the molecular formula C24H20FN7O3 and a molecular weight of 473.47 g/mol. Its IUPAC name is 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156864002
Molecular FormulaC24H20FN7O3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Name5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)c(=O)[nH]4)nc23)cc(CO)n1
InChIInChI=1S/C24H20FN7O3/c1-13-9-15(10-17(12-33)27-13)19-20(14-5-3-2-4-6-14)29-23(26)32-21(19)30-31(24(32)35)11-16-7-8-18(25)22(34)28-16/h2-10,33H,11-12H2,1H3,(H2,26,29)(H,28,34)
InChIKeyXJJOFSSBCRHEMF-UHFFFAOYSA-N
XLogP1.88
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156864002) is 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)c(=O)[nH]4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XJJOFSSBCRHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O3/c1-13-9-15(10-17(12-33)27-13)19-20(14-5-3-2-4-6-14)29-23(26)32-21(19)30-31(24(32)35)11-16-7-8-18(25)22(34)28-16/h2-10,33H,11-12H2,1H3,(H2,26,29)(H,28,34).
What are the key properties of 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 473.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156864002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).