About 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 70998177) has the molecular formula C21H26BrN5O2SSi
and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 70998177 |
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| Molecular Formula | C21H26BrN5O2SSi |
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| Molecular Weight | 520.53 g/mol |
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| Exact Mass | 519.08 |
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| IUPAC Name | 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | COCc1cccc2c1nc(-c1nn(S)c3ncc(Br)cc13)n2COCC[Si](C)(C)C |
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| InChI | InChI=1S/C21H26BrN5O2SSi/c1-28-12-14-6-5-7-17-18(14)24-21(26(17)13-29-8-9-31(2,3)4)19-16-10-15(22)11-23-20(16)27(30)25-19/h5-7,10-11,30H,8-9,12-13H2,1-4H3 |
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| InChIKey | LYRAHWPMWHOKCA-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 66.99 Ų |
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| H-Bond Donors | 1 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.53 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 70998177) is 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane is COCc1cccc2c1nc(-c1nn(S)c3ncc(Br)cc13)n2COCC[Si](C)(C)C.
What is the InChIKey of 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LYRAHWPMWHOKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2SSi/c1-28-12-14-6-5-7-17-18(14)24-21(26(17)13-29-8-9-31(2,3)4)19-16-10-15(22)11-23-20(16)27(30)25-19/h5-7,10-11,30H,8-9,12-13H2,1-4H3.
What are the key properties of 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 520.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-1-sulfanylpyrazolo[5,4-b]pyridin-3-yl)-4-(methoxymethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 70998177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).