About (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 143794355) has the molecular formula C25H27FN6O
and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide |
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| PubChem CID | 143794355 |
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| Molecular Formula | C25H27FN6O |
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| Molecular Weight | 446.53 g/mol |
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| Exact Mass | 446.22 |
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| IUPAC Name | (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide |
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| SMILES | Cc1cc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN4CCCC4)c3)ncn2)ccc1F |
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| InChI | InChI=1S/C25H27FN6O/c1-18-14-21(9-10-22(18)26)30-24-16-23(27-17-28-24)29-19-6-4-7-20(15-19)31-25(33)8-5-13-32-11-2-3-12-32/h4-10,14-17H,2-3,11-13H2,1H3,(H,31,33)(H2,27,28,29,30)/b8-5+ |
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| InChIKey | YQZMVVHCNCJYDR-VMPITWQZSA-N |
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| XLogP | 5.00 |
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| TPSA | 82.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.53 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide (CID 143794355) is (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide is Cc1cc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN4CCCC4)c3)ncn2)ccc1F.
What is the InChIKey of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is YQZMVVHCNCJYDR-VMPITWQZSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-18-14-21(9-10-22(18)26)30-24-16-23(27-17-28-24)29-19-6-4-7-20(15-19)31-25(33)8-5-13-32-11-2-3-12-32/h4-10,14-17H,2-3,11-13H2,1H3,(H,31,33)(H2,27,28,29,30)/b8-5+.
What are the key properties of (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 143794355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).