About 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155722934) has the molecular formula C23H26BrFN6O2Si
and a molecular weight of 545.49 g/mol. Its IUPAC name is 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 155722934 |
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| Molecular Formula | C23H26BrFN6O2Si |
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| Molecular Weight | 545.49 g/mol |
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| Exact Mass | 544.11 |
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| IUPAC Name | 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | Cc1ccnc(Oc2ccc(-c3c(Br)n(COCC[Si](C)(C)C)c4ncnc(N)c34)cc2F)n1 |
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| InChI | InChI=1S/C23H26BrFN6O2Si/c1-14-7-8-27-23(30-14)33-17-6-5-15(11-16(17)25)18-19-21(26)28-12-29-22(19)31(20(18)24)13-32-9-10-34(2,3)4/h5-8,11-12H,9-10,13H2,1-4H3,(H2,26,28,29) |
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| InChIKey | UDXAONXJMFUUFT-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 100.97 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.49 |
| LogP ≤ 5 | 5.79 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 155722934) is 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccnc(Oc2ccc(-c3c(Br)n(COCC[Si](C)(C)C)c4ncnc(N)c34)cc2F)n1.
What is the InChIKey of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UDXAONXJMFUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN6O2Si/c1-14-7-8-27-23(30-14)33-17-6-5-15(11-16(17)25)18-19-21(26)28-12-29-22(19)31(20(18)24)13-32-9-10-34(2,3)4/h5-8,11-12H,9-10,13H2,1-4H3,(H2,26,28,29).
What are the key properties of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 545.49 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155722934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).