About [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (PubChem CID 87748031) has the molecular formula C24H24Cl2N4O4S
and a molecular weight of 535.45 g/mol. Its IUPAC name is [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
Molecular Properties
| Compound Name | [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride |
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| PubChem CID | 87748031 |
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| Molecular Formula | C24H24Cl2N4O4S |
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| Molecular Weight | 535.45 g/mol |
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| Exact Mass | 534.09 |
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| IUPAC Name | [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride |
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| SMILES | Cc1cc(C2(c3cccc(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(C)n1.Cl |
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| InChI | InChI=1S/C24H23ClN4O4S.ClH/c1-14-8-19(9-15(2)27-14)24(22(30)29(3)23(26)28-24)18-7-5-6-16(10-18)17-11-20(25)13-21(12-17)33-34(4,31)32;/h5-13H,1-4H3,(H2,26,28);1H |
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| InChIKey | ZNPOSZWNIGKGPQ-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.45 |
| LogP ≤ 5 | 3.81 |
| 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 [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The IUPAC name of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (CID 87748031) is [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is Cc1cc(C2(c3cccc(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(C)n1.Cl.
What is the InChIKey of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The InChIKey is ZNPOSZWNIGKGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S.ClH/c1-14-8-19(9-15(2)27-14)24(22(30)29(3)23(26)28-24)18-7-5-6-16(10-18)17-11-20(25)13-21(12-17)33-34(4,31)32;/h5-13H,1-4H3,(H2,26,28);1H.
What are the key properties of [3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
[3-[3-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride has a molecular weight of 535.45 g/mol, XLogP of 3.81, 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-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 87748031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).