About [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
[4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (PubChem CID 171513229) has the molecular formula C29H37N3O2Si
and a molecular weight of 487.72 g/mol. Its IUPAC name is [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.
Molecular Properties
| Compound Name | [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol |
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| PubChem CID | 171513229 |
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| Molecular Formula | C29H37N3O2Si |
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| Molecular Weight | 487.72 g/mol |
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| Exact Mass | 487.27 |
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| IUPAC Name | [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol |
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| SMILES | CC(C)c1ccc(Cc2ncnc3c2cc(-c2ccc(CO)cc2)n3COCC[Si](C)(C)C)cc1 |
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| InChI | InChI=1S/C29H37N3O2Si/c1-21(2)24-10-6-22(7-11-24)16-27-26-17-28(25-12-8-23(18-33)9-13-25)32(29(26)31-19-30-27)20-34-14-15-35(3,4)5/h6-13,17,19,21,33H,14-16,18,20H2,1-5H3 |
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| InChIKey | UJLZRNVKWXVOLP-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 60.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 487.72 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The IUPAC name of [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (CID 171513229) is [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The canonical SMILES for [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is CC(C)c1ccc(Cc2ncnc3c2cc(-c2ccc(CO)cc2)n3COCC[Si](C)(C)C)cc1.
What is the InChIKey of [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The InChIKey is UJLZRNVKWXVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2Si/c1-21(2)24-10-6-22(7-11-24)16-27-26-17-28(25-12-8-23(18-33)9-13-25)32(29(26)31-19-30-27)20-34-14-15-35(3,4)5/h6-13,17,19,21,33H,14-16,18,20H2,1-5H3.
What are the key properties of [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
[4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol has a molecular weight of 487.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-propan-2-ylphenyl)methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is sourced from PubChem (CID 171513229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).