About (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71093096) has the molecular formula C28H33FN6O2
and a molecular weight of 504.61 g/mol. Its IUPAC name is (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| PubChem CID | 71093096 |
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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 | (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| SMILES | CN(C)C/C=C/C(=O)N1CCC(F)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 |
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| InChI | InChI=1S/C28H33FN6O2/c1-34(2)16-6-9-24(36)35-17-14-28(29,15-18-35)19-31-27-25(26(30)32-20-33-27)21-10-12-23(13-11-21)37-22-7-4-3-5-8-22/h3-13,20H,14-19H2,1-2H3,(H3,30,31,32,33)/b9-6+ |
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| InChIKey | FQALMZLTQNWGEO-RMKNXTFCSA-N |
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| XLogP | 4.38 |
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| TPSA | 96.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 4.38 |
| 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 (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 71093096) is (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(F)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is FQALMZLTQNWGEO-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-34(2)16-6-9-24(36)35-17-14-28(29,15-18-35)19-31-27-25(26(30)32-20-33-27)21-10-12-23(13-11-21)37-22-7-4-3-5-8-22/h3-13,20H,14-19H2,1-2H3,(H3,30,31,32,33)/b9-6+.
What are the key properties of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 504.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71093096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).