About N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 131735557) has the molecular formula C22H35N7O2Si
and a molecular weight of 457.66 g/mol. Its IUPAC name is N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
Molecular Properties
| Compound Name | N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide |
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| PubChem CID | 131735557 |
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| Molecular Formula | C22H35N7O2Si |
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| Molecular Weight | 457.66 g/mol |
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| Exact Mass | 457.26 |
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| IUPAC Name | N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide |
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| SMILES | CCn1cc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)cn1 |
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| InChI | InChI=1S/C22H35N7O2Si/c1-8-29-13-16(11-24-29)25-18-12-23-20-19(26-18)17(21(30)27-22(2,3)4)14-28(20)15-31-9-10-32(5,6)7/h11-14H,8-10,15H2,1-7H3,(H,25,26)(H,27,30) |
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| InChIKey | HAAZMOGIGUDUMC-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 98.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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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 | 457.66 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| 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 N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 131735557) is N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CCn1cc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is HAAZMOGIGUDUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2Si/c1-8-29-13-16(11-24-29)25-18-12-23-20-19(26-18)17(21(30)27-22(2,3)4)14-28(20)15-31-9-10-32(5,6)7/h11-14H,8-10,15H2,1-7H3,(H,25,26)(H,27,30).
What are the key properties of N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 457.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1-ethylpyrazol-4-yl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 131735557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).