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

C24H21FN7O2+ — CID 166760328

IUPAC5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(CO)n1
InChIInChI=1S/C24H20FN7O2/c1-14-9-16(10-19(13-33)28-14)20-21(15-5-3-2-4-6-15)29-23(26)32-22(20)30-31(24(32)34)12-18-8-7-17(25)11-27-18/h2-11,33H,12-13H2,1H3,(H2,26,29)/p+1
InChIKeyFVOLFUOBWZKHGA-UHFFFAOYSA-O
MW458.48 g/mol
LogP2.00
Rot. Bonds5

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

5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760328) has the molecular formula C24H21FN7O2+ and a molecular weight of 458.48 g/mol. Its IUPAC name is 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760328
Molecular FormulaC24H21FN7O2+
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(CO)n1
InChIInChI=1S/C24H20FN7O2/c1-14-9-16(10-19(13-33)28-14)20-21(15-5-3-2-4-6-15)29-23(26)32-22(20)30-31(24(32)34)12-18-8-7-17(25)11-27-18/h2-11,33H,12-13H2,1H3,(H2,26,29)/p+1
InChIKeyFVOLFUOBWZKHGA-UHFFFAOYSA-O
XLogP2.00
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-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

Related Compounds

US20230271964, Example 1-67
CID 156863834
US20230271964, Example 1-50
CID 156863886
4-[[5-(Hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 146363996
US20230271964, Example 2-31
CID 156863828
US20230271964, Example 1-52
CID 156863958
US20230271964, Example 1-41
CID 156863871
US20230271964, Example 1-45
CID 156863884
US20230271964, Example 1-44
CID 156863849
US12552799, Example 3-1
CID 166760468
US12552799, Example 1-14
CID 166767972
7-(4-chlorophenyl)-2-((2-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
CID 16004874
7-(4-Chlorophenyl)-2-[[6-(1,1-difluoroethyl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 57799421

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760328) is 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is FVOLFUOBWZKHGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20FN7O2/c1-14-9-16(10-19(13-33)28-14)20-21(15-5-3-2-4-6-15)29-23(26)32-22(20)30-31(24(32)34)12-18-8-7-17(25)11-27-18/h2-11,33H,12-13H2,1H3,(H2,26,29)/p+1.
What are the key properties of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 458.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).