About N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174440) has the molecular formula C28H33FN6O2
and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.
Molecular Properties
| Compound Name | N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide |
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| PubChem CID | 59174440 |
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| Molecular Formula | C28H33FN6O2 |
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| Molecular Weight | 504.61 g/mol |
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| Exact Mass | 504.26 |
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| IUPAC Name | N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide |
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| SMILES | C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)cc1 |
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| InChI | InChI=1S/C28H33FN6O2/c1-4-26(36)35(3)18-20-8-10-22(11-9-20)31-27-25(29)17-30-28(33-27)32-23-6-5-7-24(16-23)37-19-21-12-14-34(2)15-13-21/h4-11,16-17,21H,1,12-15,18-19H2,2-3H3,(H2,30,31,32,33) |
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| InChIKey | BIMGWIIKTOPAIJ-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 82.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.61 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (CID 59174440) is N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)cc1.
What is the InChIKey of N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is BIMGWIIKTOPAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-4-26(36)35(3)18-20-8-10-22(11-9-20)31-27-25(29)17-30-28(33-27)32-23-6-5-7-24(16-23)37-19-21-12-14-34(2)15-13-21/h4-11,16-17,21H,1,12-15,18-19H2,2-3H3,(H2,30,31,32,33).
What are the key properties of N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 504.61 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).