About 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 6539033) has the molecular formula C20H19BrN6O3S
and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide |
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| PubChem CID | 6539033 |
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| Molecular Formula | C20H19BrN6O3S |
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| Molecular Weight | 503.38 g/mol |
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| Exact Mass | 502.04 |
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| IUPAC Name | 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide |
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| SMILES | COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Br)cn34)n2)cc1 |
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| InChI | InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26) |
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| InChIKey | IPEFCZXLMNGAFR-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 110.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.38 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 6539033) is 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Br)cn34)n2)cc1.
What is the InChIKey of 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is IPEFCZXLMNGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26).
What are the key properties of 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 503.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 6539033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).