About N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 6539036) has the molecular formula C26H24N6O3S2
and a molecular weight of 532.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide |
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| PubChem CID | 6539036 |
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| Molecular Formula | C26H24N6O3S2 |
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| Molecular Weight | 532.65 g/mol |
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| Exact Mass | 532.14 |
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| IUPAC Name | N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide |
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| SMILES | COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Sc5ccccc5)cn34)n2)cc1 |
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| InChI | InChI=1S/C26H24N6O3S2/c1-35-16-15-29-37(33,34)22-10-7-19(8-11-22)30-26-27-14-13-23(31-26)24-17-28-25-12-9-21(18-32(24)25)36-20-5-3-2-4-6-20/h2-14,17-18,29H,15-16H2,1H3,(H,27,30,31) |
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| InChIKey | AKKYFIFRTKACRF-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 110.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.65 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 6539036) is N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Sc5ccccc5)cn34)n2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is AKKYFIFRTKACRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S2/c1-35-16-15-29-37(33,34)22-10-7-19(8-11-22)30-26-27-14-13-23(31-26)24-17-28-25-12-9-21(18-32(24)25)36-20-5-3-2-4-6-20/h2-14,17-18,29H,15-16H2,1H3,(H,27,30,31).
What are the key properties of N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 532.65 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[4-(6-phenylsulfanylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 6539036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).