About 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide
2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide (PubChem CID 46868503) has the molecular formula C25H27BrN8O
and a molecular weight of 535.45 g/mol. Its IUPAC name is 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide.
Molecular Properties
| Compound Name | 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide |
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| PubChem CID | 46868503 |
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| Molecular Formula | C25H27BrN8O |
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| Molecular Weight | 535.45 g/mol |
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| Exact Mass | 534.15 |
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| IUPAC Name | 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide |
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| SMILES | CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5cccnc5)CC4)c3[nH]2)cc1 |
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| InChI | InChI=1S/C25H27BrN8O/c1-32(2)19-7-5-17(6-8-19)24-30-22-23(20(26)15-28-25(22)31-24)34-12-10-33(11-13-34)16-21(35)29-18-4-3-9-27-14-18/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,35)(H,28,30,31) |
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| InChIKey | TTWPXJKGYHYGKG-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 93.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide (CID 46868503) is 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide is CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5cccnc5)CC4)c3[nH]2)cc1.
What is the InChIKey of 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?
The InChIKey is TTWPXJKGYHYGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN8O/c1-32(2)19-7-5-17(6-8-19)24-30-22-23(20(26)15-28-25(22)31-24)34-12-10-33(11-13-34)16-21(35)29-18-4-3-9-27-14-18/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,35)(H,28,30,31).
What are the key properties of 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?
2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide has a molecular weight of 535.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-bromo-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 46868503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).