About 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 140891204) has the molecular formula C25H26F2N4O3Si
and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
Molecular Properties
| Compound Name | 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde |
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| PubChem CID | 140891204 |
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| Molecular Formula | C25H26F2N4O3Si |
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| Molecular Weight | 496.59 g/mol |
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| Exact Mass | 496.17 |
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| IUPAC Name | 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde |
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| SMILES | C[Si](C)(C)CCOCn1cc(C=O)c2c(Oc3ccccc3)nc(-c3cccc(C(F)F)n3)nc21 |
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| InChI | InChI=1S/C25H26F2N4O3Si/c1-35(2,3)13-12-33-16-31-14-17(15-32)21-24(31)29-23(20-11-7-10-19(28-20)22(26)27)30-25(21)34-18-8-5-4-6-9-18/h4-11,14-15,22H,12-13,16H2,1-3H3 |
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| InChIKey | HVMPCDIBYVNSPG-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 79.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.59 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 140891204) is 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is C[Si](C)(C)CCOCn1cc(C=O)c2c(Oc3ccccc3)nc(-c3cccc(C(F)F)n3)nc21.
What is the InChIKey of 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is HVMPCDIBYVNSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3Si/c1-35(2,3)13-12-33-16-31-14-17(15-32)21-24(31)29-23(20-11-7-10-19(28-20)22(26)27)30-25(21)34-18-8-5-4-6-9-18/h4-11,14-15,22H,12-13,16H2,1-3H3.
What are the key properties of 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 496.59 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-2-pyridinyl]-4-phenoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 140891204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).