About (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 53320059) has the molecular formula C27H29ClFN5O3
and a molecular weight of 526.01 g/mol. Its IUPAC name is (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide |
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| PubChem CID | 53320059 |
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| Molecular Formula | C27H29ClFN5O3 |
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| Molecular Weight | 526.01 g/mol |
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| Exact Mass | 525.19 |
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| IUPAC Name | (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide |
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| SMILES | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/C(=O)NCCN1CCOCC1 |
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| InChI | InChI=1S/C27H29ClFN5O3/c1-19-23(6-8-26(35)30-9-10-34-11-13-36-14-12-34)27(32-18-31-19)33-22-5-7-25(24(28)16-22)37-17-20-3-2-4-21(29)15-20/h2-8,15-16,18H,9-14,17H2,1H3,(H,30,35)(H,31,32,33)/b8-6+ |
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| InChIKey | YWZGJIHGJWOZJE-SOFGYWHQSA-N |
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| XLogP | 4.36 |
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| TPSA | 88.61 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 | 526.01 |
| LogP ≤ 5 | 4.36 |
| 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)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 53320059) is (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/C(=O)NCCN1CCOCC1.
What is the InChIKey of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is YWZGJIHGJWOZJE-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-19-23(6-8-26(35)30-9-10-34-11-13-36-14-12-34)27(32-18-31-19)33-22-5-7-25(24(28)16-22)37-17-20-3-2-4-21(29)15-20/h2-8,15-16,18H,9-14,17H2,1H3,(H,30,35)(H,31,32,33)/b8-6+.
What are the key properties of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 526.01 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 53320059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).