About methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate
methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate (PubChem CID 59503605) has the molecular formula C24H29BrN6O3Si
and a molecular weight of 557.53 g/mol. Its IUPAC name is methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate.
Molecular Properties
| Compound Name | methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate |
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| PubChem CID | 59503605 |
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| Molecular Formula | C24H29BrN6O3Si |
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| Molecular Weight | 557.53 g/mol |
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| Exact Mass | 556.13 |
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| IUPAC Name | methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate |
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| SMILES | COC(=O)c1ccc(Nc2nc(Br)cn3c(-c4cnn(COCC[Si](C)(C)C)c4)cnc23)cc1C |
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| InChI | InChI=1S/C24H29BrN6O3Si/c1-16-10-18(6-7-19(16)24(32)33-2)28-22-23-26-12-20(31(23)14-21(25)29-22)17-11-27-30(13-17)15-34-8-9-35(3,4)5/h6-7,10-14H,8-9,15H2,1-5H3,(H,28,29) |
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| InChIKey | IHPUUEXGWJBNDP-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 95.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.53 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 1 |
| 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'} |
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Analyze methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
The IUPAC name of methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate (CID 59503605) is methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate is COC(=O)c1ccc(Nc2nc(Br)cn3c(-c4cnn(COCC[Si](C)(C)C)c4)cnc23)cc1C.
What is the InChIKey of methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
The InChIKey is IHPUUEXGWJBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O3Si/c1-16-10-18(6-7-19(16)24(32)33-2)28-22-23-26-12-20(31(23)14-21(25)29-22)17-11-27-30(13-17)15-34-8-9-35(3,4)5/h6-7,10-14H,8-9,15H2,1-5H3,(H,28,29).
What are the key properties of methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate has a molecular weight of 557.53 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 59503605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).