About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 66583685) has the molecular formula C27H48N4O5Si2
and a molecular weight of 564.88 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate |
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| PubChem CID | 66583685 |
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| Molecular Formula | C27H48N4O5Si2 |
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| Molecular Weight | 564.88 g/mol |
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| Exact Mass | 564.32 |
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| IUPAC Name | methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate |
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| SMILES | COC(=O)C1(OC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1 |
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| InChI | InChI=1S/C27H48N4O5Si2/c1-33-26(32)27(34-2)12-9-22(10-13-27)23-19-25(31-24(29-23)11-14-28-31)30(20-35-15-17-37(3,4)5)21-36-16-18-38(6,7)8/h11,14,19,22H,9-10,12-13,15-18,20-21H2,1-8H3 |
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| InChIKey | LXQSMJOFKIVWAD-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 87.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.88 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate (CID 66583685) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate?
The InChIKey is LXQSMJOFKIVWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O5Si2/c1-33-26(32)27(34-2)12-9-22(10-13-27)23-19-25(31-24(29-23)11-14-28-31)30(20-35-15-17-37(3,4)5)21-36-16-18-38(6,7)8/h11,14,19,22H,9-10,12-13,15-18,20-21H2,1-8H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 564.88 g/mol, XLogP of 5.38, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 66583685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).