About 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde
4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde (PubChem CID 167609326) has the molecular formula C28H46N4O2Si
and a molecular weight of 498.79 g/mol. Its IUPAC name is 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde.
Molecular Properties
| Compound Name | 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde |
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| PubChem CID | 167609326 |
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| Molecular Formula | C28H46N4O2Si |
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| Molecular Weight | 498.79 g/mol |
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| Exact Mass | 498.34 |
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| IUPAC Name | 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde |
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| SMILES | CCCNc1ncc2c(C3CCC(C=O)CC3)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1 |
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| InChI | InChI=1S/C28H46N4O2Si/c1-7-16-29-27-30-17-24-25(21-10-8-20(19-33)9-11-21)18-32(26(24)31-27)22-12-14-23(15-13-22)34-35(5,6)28(2,3)4/h17-23H,7-16H2,1-6H3,(H,29,30,31) |
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| InChIKey | XONRCTXHPMDXKZ-UHFFFAOYSA-N |
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| XLogP | 7.23 |
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| TPSA | 69.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 498.79 |
| LogP ≤ 5 | 7.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde (CID 167609326) is 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde is CCCNc1ncc2c(C3CCC(C=O)CC3)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1.
What is the InChIKey of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?
The InChIKey is XONRCTXHPMDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O2Si/c1-7-16-29-27-30-17-24-25(21-10-8-20(19-33)9-11-21)18-32(26(24)31-27)22-12-14-23(15-13-22)34-35(5,6)28(2,3)4/h17-23H,7-16H2,1-6H3,(H,29,30,31).
What are the key properties of 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde?
4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde has a molecular weight of 498.79 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 167609326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).