About [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate
[2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate (PubChem CID 90813239) has the molecular formula C23H20ClFN4O4S
and a molecular weight of 502.96 g/mol. Its IUPAC name is [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate |
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| PubChem CID | 90813239 |
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| Molecular Formula | C23H20ClFN4O4S |
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| Molecular Weight | 502.96 g/mol |
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| Exact Mass | 502.09 |
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| IUPAC Name | [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate |
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| SMILES | Cc1cc(C2(c3c(OS(C)(=O)=O)cc(Cl)cc3-c3ccccc3F)N=C(N)N(C)C2=O)ccn1 |
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| InChI | InChI=1S/C23H20ClFN4O4S/c1-13-10-14(8-9-27-13)23(21(30)29(2)22(26)28-23)20-17(16-6-4-5-7-18(16)25)11-15(24)12-19(20)33-34(3,31)32/h4-12H,1-3H3,(H2,26,28) |
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| InChIKey | UXKHSGNIQSXBSY-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 114.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.96 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate?
The IUPAC name of [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate (CID 90813239) is [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate.
What is the SMILES notation for [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate?
The canonical SMILES for [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate is Cc1cc(C2(c3c(OS(C)(=O)=O)cc(Cl)cc3-c3ccccc3F)N=C(N)N(C)C2=O)ccn1.
What is the InChIKey of [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate?
The InChIKey is UXKHSGNIQSXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/c1-13-10-14(8-9-27-13)23(21(30)29(2)22(26)28-23)20-17(16-6-4-5-7-18(16)25)11-15(24)12-19(20)33-34(3,31)32/h4-12H,1-3H3,(H2,26,28).
What are the key properties of [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate?
[2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate has a molecular weight of 502.96 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate is sourced from PubChem (CID 90813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).