About [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 59763954) has the molecular formula C21H15F4N5O4S
and a molecular weight of 509.44 g/mol. Its IUPAC name is [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 59763954 |
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| Molecular Formula | C21H15F4N5O4S |
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| Molecular Weight | 509.44 g/mol |
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| Exact Mass | 509.08 |
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| IUPAC Name | [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate |
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| SMILES | CN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N |
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| InChI | InChI=1S/C21H15F4N5O4S/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)34-35(32,33)21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29) |
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| InChIKey | VLXSKBWDBQOVCM-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 127.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.44 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (CID 59763954) is [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is CN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is VLXSKBWDBQOVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O4S/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)34-35(32,33)21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29).
What are the key properties of [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 509.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59763954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).