About 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89424937) has the molecular formula C21H25FN6O
and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
Molecular Properties
| Compound Name | 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
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| PubChem CID | 89424937 |
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| Molecular Formula | C21H25FN6O |
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| Molecular Weight | 396.47 g/mol |
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| Exact Mass | 396.21 |
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| IUPAC Name | 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
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| SMILES | CCC(C)(C)NC(=O)c1c[nH]c2ncc(/C(=N\C)c3ccc(F)cc3NC)nc12 |
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| InChI | InChI=1S/C21H25FN6O/c1-6-21(2,3)28-20(29)14-10-25-19-18(14)27-16(11-26-19)17(24-5)13-8-7-12(22)9-15(13)23-4/h7-11,23H,6H2,1-5H3,(H,25,26)(H,28,29)/b24-17- |
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| InChIKey | CPVKNLYRDIDGRM-ULJHMMPZSA-N |
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| XLogP | 3.52 |
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| TPSA | 95.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 396.47 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89424937) is 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CCC(C)(C)NC(=O)c1c[nH]c2ncc(/C(=N\C)c3ccc(F)cc3NC)nc12.
What is the InChIKey of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CPVKNLYRDIDGRM-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-6-21(2,3)28-20(29)14-10-25-19-18(14)27-16(11-26-19)17(24-5)13-8-7-12(22)9-15(13)23-4/h7-11,23H,6H2,1-5H3,(H,25,26)(H,28,29)/b24-17-.
What are the key properties of 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[4-fluoro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-(2-methylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89424937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).