About 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane
5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane (PubChem CID 155716229) has the molecular formula C25H25Cl2N5O2
and a molecular weight of 498.41 g/mol. Its IUPAC name is 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane.
Molecular Properties
| Compound Name | 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane |
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| PubChem CID | 155716229 |
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| Molecular Formula | C25H25Cl2N5O2 |
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| Molecular Weight | 498.41 g/mol |
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| Exact Mass | 497.14 |
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| IUPAC Name | 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane |
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| SMILES | CC.N/C(=C\N(N)Cc1ccc(Cl)c(C(=O)O)c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12 |
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| InChI | InChI=1S/C23H19Cl2N5O2.C2H6/c24-16-7-5-15(6-8-16)21-22(30-10-2-1-3-20(30)28-21)19(26)13-29(27)12-14-4-9-18(25)17(11-14)23(31)32;1-2/h1-11,13H,12,26-27H2,(H,31,32);1-2H3/b19-13-; |
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| InChIKey | WSSCOTOBUDEQCT-OKOHOLKASA-N |
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| XLogP | 5.67 |
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| TPSA | 109.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 498.41 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane?
The IUPAC name of 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane (CID 155716229) is 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane.
What is the SMILES notation for 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane?
The canonical SMILES for 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane is CC.N/C(=C\N(N)Cc1ccc(Cl)c(C(=O)O)c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12.
What is the InChIKey of 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane?
The InChIKey is WSSCOTOBUDEQCT-OKOHOLKASA-N. The full InChI is InChI=1S/C23H19Cl2N5O2.C2H6/c24-16-7-5-15(6-8-16)21-22(30-10-2-1-3-20(30)28-21)19(26)13-29(27)12-14-4-9-18(25)17(11-14)23(31)32;1-2/h1-11,13H,12,26-27H2,(H,31,32);1-2H3/b19-13-;.
What are the key properties of 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane?
5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane has a molecular weight of 498.41 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[(Z)-2-amino-2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethenyl]amino]methyl]-2-chlorobenzoic acid;ethane is sourced from PubChem (CID 155716229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).