About 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 131744715) has the molecular formula C22H26ClN5OSi
and a molecular weight of 440.02 g/mol. Its IUPAC name is 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 131744715 |
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| Molecular Formula | C22H26ClN5OSi |
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| Molecular Weight | 440.02 g/mol |
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| Exact Mass | 439.16 |
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| IUPAC Name | 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1c(-c2ccc(Cn3ccnc3)cc2)cc2c(Cl)ncnc21 |
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| InChI | InChI=1S/C22H26ClN5OSi/c1-30(2,3)11-10-29-16-28-20(12-19-21(23)25-14-26-22(19)28)18-6-4-17(5-7-18)13-27-9-8-24-15-27/h4-9,12,14-15H,10-11,13,16H2,1-3H3 |
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| InChIKey | NDHNQSOXKDXPSY-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 57.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.02 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 131744715) is 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c(-c2ccc(Cn3ccnc3)cc2)cc2c(Cl)ncnc21.
What is the InChIKey of 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is NDHNQSOXKDXPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OSi/c1-30(2,3)11-10-29-16-28-20(12-19-21(23)25-14-26-22(19)28)18-6-4-17(5-7-18)13-27-9-8-24-15-27/h4-9,12,14-15H,10-11,13,16H2,1-3H3.
What are the key properties of 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 440.02 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[4-(imidazol-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 131744715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).