About 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide
2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 46868504) has the molecular formula C26H27Cl2N7O
and a molecular weight of 524.46 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide |
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| PubChem CID | 46868504 |
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| Molecular Formula | C26H27Cl2N7O |
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| Molecular Weight | 524.46 g/mol |
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| Exact Mass | 523.17 |
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| IUPAC Name | 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide |
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| SMILES | CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5cccc(Cl)c5)CC4)c3[nH]2)cc1 |
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| InChI | InChI=1S/C26H27Cl2N7O/c1-33(2)20-8-6-17(7-9-20)25-31-23-24(21(28)15-29-26(23)32-25)35-12-10-34(11-13-35)16-22(36)30-19-5-3-4-18(27)14-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,30,36)(H,29,31,32) |
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| InChIKey | BQAVMICMINLKRC-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 80.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.46 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide (CID 46868504) is 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide is CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5cccc(Cl)c5)CC4)c3[nH]2)cc1.
What is the InChIKey of 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is BQAVMICMINLKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O/c1-33(2)20-8-6-17(7-9-20)25-31-23-24(21(28)15-29-26(23)32-25)35-12-10-34(11-13-35)16-22(36)30-19-5-3-4-18(27)14-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,30,36)(H,29,31,32).
What are the key properties of 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide?
2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 524.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 46868504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).