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

C25H22FN7O3 — CID 156864144

IUPAC5-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
SMILESCOc1cnc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccccc4)nc(N)n3c2=O)c(F)c1
InChIInChI=1S/C25H22FN7O3/c1-14-8-16(9-17(13-34)29-14)21-22(15-6-4-3-5-7-15)30-24(27)33-23(21)31-32(25(33)35)12-20-19(26)10-18(36-2)11-28-20/h3-11,34H,12-13H2,1-2H3,(H2,27,30)
InChIKeyXVUMFEQSIUZNRN-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.59
Rot. Bonds6

About 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

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 (PubChem CID 156864144) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID156864144
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC Name5-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
SMILESCOc1cnc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccccc4)nc(N)n3c2=O)c(F)c1
InChIInChI=1S/C25H22FN7O3/c1-14-8-16(9-17(13-34)29-14)21-22(15-6-4-3-5-7-15)30-24(27)33-23(21)31-32(25(33)35)12-20-19(26)10-18(36-2)11-28-20/h3-11,34H,12-13H2,1-2H3,(H2,27,30)
InChIKeyXVUMFEQSIUZNRN-UHFFFAOYSA-N
XLogP2.59
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccccc4)nc(N)n3c2=O)c(F)c1.
What is the InChIKey of 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?
The InChIKey is XVUMFEQSIUZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c1-14-8-16(9-17(13-34)29-14)21-22(15-6-4-3-5-7-15)30-24(27)33-23(21)31-32(25(33)35)12-20-19(26)10-18(36-2)11-28-20/h3-11,34H,12-13H2,1-2H3,(H2,27,30).
What are the key properties of 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?
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 has a molecular weight of 487.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156864144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).