About N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71471860) has the molecular formula C23H25N7O2
and a molecular weight of 431.50 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
Molecular Properties
| Compound Name | N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
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| PubChem CID | 71471860 |
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| Molecular Formula | C23H25N7O2 |
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| Molecular Weight | 431.50 g/mol |
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| Exact Mass | 431.21 |
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| IUPAC Name | N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide |
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| SMILES | CN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cc1 |
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| InChI | InChI=1S/C23H25N7O2/c1-23(2,3)29-21(31)17-12-25-20-19(17)28-18(13-26-20)27-16-8-6-14(7-9-16)10-15(11-24)22(32)30(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)(H,29,31)/b15-10+ |
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| InChIKey | PXDGIFGYVAPLCW-XNTDXEJSSA-N |
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| XLogP | 3.22 |
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| TPSA | 126.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 431.50 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71471860) is N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CN(C)C(=O)/C(C#N)=C/c1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PXDGIFGYVAPLCW-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-23(2,3)29-21(31)17-12-25-20-19(17)28-18(13-26-20)27-16-8-6-14(7-9-16)10-15(11-24)22(32)30(4)5/h6-10,12-13H,1-5H3,(H,25,26)(H,27,28)(H,29,31)/b15-10+.
What are the key properties of N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).