[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate

C26H20FN5O4S — CID 24986221

IUPAC[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C26H20FN5O4S/c1-32-24(33)26(31-25(32)28,19-10-11-23(27)22(13-19)17-14-29-16-30-15-17)18-6-5-7-20(12-18)36-37(34,35)21-8-3-2-4-9-21/h2-16H,1H3,(H2,28,31)
InChIKeyWIIOPNXBJOWRAE-UHFFFAOYSA-N
MW517.54 g/mol
LogP3.08
Rot. Bonds6

About [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate

[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate (PubChem CID 24986221) has the molecular formula C26H20FN5O4S and a molecular weight of 517.54 g/mol. Its IUPAC name is [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
PubChem CID24986221
Molecular FormulaC26H20FN5O4S
Molecular Weight517.54 g/mol
Exact Mass517.12
IUPAC Name[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C26H20FN5O4S/c1-32-24(33)26(31-25(32)28,19-10-11-23(27)22(13-19)17-14-29-16-30-15-17)18-6-5-7-20(12-18)36-37(34,35)21-8-3-2-4-9-21/h2-16H,1H3,(H2,28,31)
InChIKeyWIIOPNXBJOWRAE-UHFFFAOYSA-N
XLogP3.08
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate 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 [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate (CID 24986221) is [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate is CN1C(=O)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
The InChIKey is WIIOPNXBJOWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4S/c1-32-24(33)26(31-25(32)28,19-10-11-23(27)22(13-19)17-14-29-16-30-15-17)18-6-5-7-20(12-18)36-37(34,35)21-8-3-2-4-9-21/h2-16H,1H3,(H2,28,31).
What are the key properties of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate?
[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate has a molecular weight of 517.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 24986221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).