About (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal
(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal (PubChem CID 42631347) has the molecular formula C23H33N5O2Si
and a molecular weight of 439.64 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal.
Molecular Properties
| Compound Name | (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal |
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| PubChem CID | 42631347 |
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| Molecular Formula | C23H33N5O2Si |
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| Molecular Weight | 439.64 g/mol |
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| Exact Mass | 439.24 |
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| IUPAC Name | (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal |
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| SMILES | C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC=O)C4CCCC4)c3)ncnc21 |
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| InChI | InChI=1S/C23H33N5O2Si/c1-31(2,3)13-12-30-17-27-10-8-20-22(24-16-25-23(20)27)19-14-26-28(15-19)21(9-11-29)18-6-4-5-7-18/h8,10-11,14-16,18,21H,4-7,9,12-13,17H2,1-3H3/t21-/m1/s1 |
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| InChIKey | WATZAEVQIWITCK-OAQYLSRUSA-N |
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| XLogP | 4.93 |
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| TPSA | 74.83 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 439.64 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal?
The IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal (CID 42631347) is (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal.
What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal?
The canonical SMILES for (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC=O)C4CCCC4)c3)ncnc21.
What is the InChIKey of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal?
The InChIKey is WATZAEVQIWITCK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H33N5O2Si/c1-31(2,3)13-12-30-17-27-10-8-20-22(24-16-25-23(20)27)19-14-26-28(15-19)21(9-11-29)18-6-4-5-7-18/h8,10-11,14-16,18,21H,4-7,9,12-13,17H2,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal?
(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal has a molecular weight of 439.64 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanal is sourced from PubChem (CID 42631347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).