About (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one
(E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one (PubChem CID 59504940) has the molecular formula C29H27FN4O3
and a molecular weight of 498.56 g/mol. Its IUPAC name is (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one.
Molecular Properties
| Compound Name | (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one |
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| PubChem CID | 59504940 |
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| Molecular Formula | C29H27FN4O3 |
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| Molecular Weight | 498.56 g/mol |
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| Exact Mass | 498.21 |
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| IUPAC Name | (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one |
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| SMILES | COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)/C=C/c4ccccc4)cc3)n2)cc1 |
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| InChI | InChI=1S/C29H27FN4O3/c1-36-17-18-37-26-15-12-24(13-16-26)33-29-31-20-27(30)28(34-29)32-23-10-7-22(8-11-23)19-25(35)14-9-21-5-3-2-4-6-21/h2-16,20H,17-19H2,1H3,(H2,31,32,33,34)/b14-9+ |
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| InChIKey | CLDHYIMBFXOKQY-NTEUORMPSA-N |
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| XLogP | 5.95 |
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| TPSA | 85.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 498.56 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one (CID 59504940) is (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one is COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)/C=C/c4ccccc4)cc3)n2)cc1.
What is the InChIKey of (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
The InChIKey is CLDHYIMBFXOKQY-NTEUORMPSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-36-17-18-37-26-15-12-24(13-16-26)33-29-31-20-27(30)28(34-29)32-23-10-7-22(8-11-23)19-25(35)14-9-21-5-3-2-4-6-21/h2-16,20H,17-19H2,1H3,(H2,31,32,33,34)/b14-9+.
What are the key properties of (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
(E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one has a molecular weight of 498.56 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 59504940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).