About 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid
3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid (PubChem CID 87746871) has the molecular formula C24H17ClFN5O4S2
and a molecular weight of 558.02 g/mol. Its IUPAC name is 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid.
Molecular Properties
| Compound Name | 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid |
|---|
| PubChem CID | 87746871 |
|---|
| Molecular Formula | C24H17ClFN5O4S2 |
|---|
| Molecular Weight | 558.02 g/mol |
|---|
| Exact Mass | 557.04 |
|---|
| IUPAC Name | 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid |
|---|
| SMILES | CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2ccccc2-c2cc(Cl)sc2S(=O)(=O)O)N=C1N |
|---|
| InChI | InChI=1S/C24H17ClFN5O4S2/c1-31-22(32)24(30-23(31)27,14-6-7-19(26)16(8-14)13-10-28-12-29-11-13)18-5-3-2-4-15(18)17-9-20(25)36-21(17)37(33,34)35/h2-12H,1H3,(H2,27,30)(H,33,34,35) |
|---|
| InChIKey | YEXSEIGSEDIZBD-UHFFFAOYSA-N |
|---|
| XLogP | 3.94 |
|---|
| TPSA | 138.84 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 558.02 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid 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-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid?
The IUPAC name of 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid (CID 87746871) is 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid.
What is the SMILES notation for 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid?
The canonical SMILES for 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid is CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2ccccc2-c2cc(Cl)sc2S(=O)(=O)O)N=C1N.
What is the InChIKey of 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid?
The InChIKey is YEXSEIGSEDIZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O4S2/c1-31-22(32)24(30-23(31)27,14-6-7-19(26)16(8-14)13-10-28-12-29-11-13)18-5-3-2-4-15(18)17-9-20(25)36-21(17)37(33,34)35/h2-12H,1H3,(H2,27,30)(H,33,34,35).
What are the key properties of 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid?
3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid has a molecular weight of 558.02 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorothiophene-2-sulfonic acid is sourced from PubChem (CID 87746871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).