About [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (PubChem CID 86621741) has the molecular formula C22H19Cl3N4O4S
and a molecular weight of 541.84 g/mol. Its IUPAC name is [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
Molecular Properties
| Compound Name | [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride |
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| PubChem CID | 86621741 |
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| Molecular Formula | C22H19Cl3N4O4S |
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| Molecular Weight | 541.84 g/mol |
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| Exact Mass | 540.02 |
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| IUPAC Name | [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride |
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| SMILES | CN1C(=O)C(c2cccc(-c3cc(Cl)cc(OS(C)(=O)=O)c3)c2)(c2ccnc(Cl)c2)N=C1N.Cl |
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| InChI | InChI=1S/C22H18Cl2N4O4S.ClH/c1-28-20(29)22(27-21(28)25,16-6-7-26-19(24)11-16)15-5-3-4-13(8-15)14-9-17(23)12-18(10-14)32-33(2,30)31;/h3-12H,1-2H3,(H2,25,27);1H |
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| InChIKey | MWSHAXUPCRCCHT-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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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 | 541.84 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The IUPAC name of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (CID 86621741) is [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is CN1C(=O)C(c2cccc(-c3cc(Cl)cc(OS(C)(=O)=O)c3)c2)(c2ccnc(Cl)c2)N=C1N.Cl.
What is the InChIKey of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The InChIKey is MWSHAXUPCRCCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S.ClH/c1-28-20(29)22(27-21(28)25,16-6-7-26-19(24)11-16)15-5-3-4-13(8-15)14-9-17(23)12-18(10-14)32-33(2,30)31;/h3-12H,1-2H3,(H2,25,27);1H.
What are the key properties of [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
[3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride has a molecular weight of 541.84 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 86621741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).