About 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 86706968) has the molecular formula C24H29F2N5O2Si
and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile |
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| PubChem CID | 86706968 |
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| Molecular Formula | C24H29F2N5O2Si |
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| Molecular Weight | 485.61 g/mol |
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| Exact Mass | 485.21 |
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| IUPAC Name | 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile |
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| SMILES | C[Si](C)(C)CCOCn1c(C(F)F)c(-c2cccc(C#N)c2)c2c(N3CCOCC3)ncnc21 |
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| InChI | InChI=1S/C24H29F2N5O2Si/c1-34(2,3)12-11-33-16-31-21(22(25)26)19(18-6-4-5-17(13-18)14-27)20-23(28-15-29-24(20)31)30-7-9-32-10-8-30/h4-6,13,15,22H,7-12,16H2,1-3H3 |
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| InChIKey | RDHBVAXWJKDFSK-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 76.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.61 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 86706968) is 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is C[Si](C)(C)CCOCn1c(C(F)F)c(-c2cccc(C#N)c2)c2c(N3CCOCC3)ncnc21.
What is the InChIKey of 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is RDHBVAXWJKDFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2Si/c1-34(2,3)12-11-33-16-31-21(22(25)26)19(18-6-4-5-17(13-18)14-27)20-23(28-15-29-24(20)31)30-7-9-32-10-8-30/h4-6,13,15,22H,7-12,16H2,1-3H3.
What are the key properties of 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 485.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)-4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 86706968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).