About 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 57477881) has the molecular formula C23H26BrN7OSi
and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
Molecular Properties
| Compound Name | 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile |
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| PubChem CID | 57477881 |
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| Molecular Formula | C23H26BrN7OSi |
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| Molecular Weight | 524.50 g/mol |
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| Exact Mass | 523.12 |
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| IUPAC Name | 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile |
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| SMILES | C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)c4cncc(Br)c4)c3)ncnc21 |
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| InChI | InChI=1S/C23H26BrN7OSi/c1-33(2,3)9-8-32-16-30-7-5-20-22(27-15-28-23(20)30)18-12-29-31(14-18)21(4-6-25)17-10-19(24)13-26-11-17/h5,7,10-15,21H,4,8-9,16H2,1-3H3 |
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| InChIKey | OUKQLOSVWKHTOF-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 94.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 524.50 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
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Analyze 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 57477881) is 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)c4cncc(Br)c4)c3)ncnc21.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is OUKQLOSVWKHTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7OSi/c1-33(2,3)9-8-32-16-30-7-5-20-22(27-15-28-23(20)30)18-12-29-31(14-18)21(4-6-25)17-10-19(24)13-26-11-17/h5,7,10-15,21H,4,8-9,16H2,1-3H3.
What are the key properties of 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 524.50 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 57477881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).