About 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 57480688) has the molecular formula C25H30BrN5OSi
and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 57480688 |
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| Molecular Formula | C25H30BrN5OSi |
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| Molecular Weight | 524.54 g/mol |
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| Exact Mass | 523.14 |
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| IUPAC Name | 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C=CCC(c1cccc(Br)c1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1 |
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| InChI | InChI=1S/C25H30BrN5OSi/c1-5-7-23(19-8-6-9-21(26)14-19)31-16-20(15-29-31)24-22-10-11-30(25(22)28-17-27-24)18-32-12-13-33(2,3)4/h5-6,8-11,14-17,23H,1,7,12-13,18H2,2-4H3 |
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| InChIKey | WFKNYIDHKAMQJQ-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 57.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.54 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 57480688) is 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C=CCC(c1cccc(Br)c1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is WFKNYIDHKAMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5OSi/c1-5-7-23(19-8-6-9-21(26)14-19)31-16-20(15-29-31)24-22-10-11-30(25(22)28-17-27-24)18-32-12-13-33(2,3)4/h5-6,8-11,14-17,23H,1,7,12-13,18H2,2-4H3.
What are the key properties of 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 524.54 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[1-(3-bromophenyl)but-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 57480688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).