About methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853539) has the molecular formula C20H31ClN4O4Si
and a molecular weight of 455.03 g/mol. Its IUPAC name is methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate |
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| PubChem CID | 168853539 |
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| Molecular Formula | C20H31ClN4O4Si |
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| Molecular Weight | 455.03 g/mol |
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| Exact Mass | 454.18 |
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| IUPAC Name | methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate |
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| SMILES | COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(COCC[Si](C)(C)C)c3n2)CC1 |
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| InChI | InChI=1S/C20H31ClN4O4Si/c1-27-19(26)20(28-2)8-6-14(7-9-20)17-23-16(21)15-12-22-25(18(15)24-17)13-29-10-11-30(3,4)5/h12,14H,6-11,13H2,1-5H3 |
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| InChIKey | SYPZIDYESHOWOW-UHFFFAOYSA-N |
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| XLogP | 4.01 |
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| TPSA | 88.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.03 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853539) is methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Cl)c3cnn(COCC[Si](C)(C)C)c3n2)CC1.
What is the InChIKey of methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is SYPZIDYESHOWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O4Si/c1-27-19(26)20(28-2)8-6-14(7-9-20)17-23-16(21)15-12-22-25(18(15)24-17)13-29-10-11-30(3,4)5/h12,14H,6-11,13H2,1-5H3.
What are the key properties of methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 455.03 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).