About ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate
ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118705187) has the molecular formula C24H31FN4O4Si
and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate |
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| PubChem CID | 118705187 |
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| Molecular Formula | C24H31FN4O4Si |
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| Molecular Weight | 486.62 g/mol |
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| Exact Mass | 486.21 |
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| IUPAC Name | ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(-c3cc(NC(=O)CC)ccc3F)c12 |
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| InChI | InChI=1S/C24H31FN4O4Si/c1-6-20(30)28-16-8-9-19(25)17(12-16)22-21-18(24(31)33-7-2)13-29(23(21)27-14-26-22)15-32-10-11-34(3,4)5/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H,28,30) |
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| InChIKey | SSJQLAVYPITPIR-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 95.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.62 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 118705187) is ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(-c3cc(NC(=O)CC)ccc3F)c12.
What is the InChIKey of ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is SSJQLAVYPITPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4Si/c1-6-20(30)28-16-8-9-19(25)17(12-16)22-21-18(24(31)33-7-2)13-29(23(21)27-14-26-22)15-32-10-11-34(3,4)5/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H,28,30).
What are the key properties of ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-5-(propanoylamino)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118705187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).