About N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57336240) has the molecular formula C27H27F3N6O4
and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
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| PubChem CID | 57336240 |
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| Molecular Formula | C27H27F3N6O4 |
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| Molecular Weight | 556.55 g/mol |
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| Exact Mass | 556.20 |
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| IUPAC Name | N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1 |
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| InChI | InChI=1S/C27H27F3N6O4/c1-4-24(38)32-18-6-5-7-20(14-18)40-25-21(27(28,29)30)16-31-26(34-25)33-22-9-8-19(15-23(22)39-3)36-12-10-35(11-13-36)17(2)37/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,38)(H,31,33,34) |
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| InChIKey | BKGAQRNSVMXWHB-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.55 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57336240) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is BKGAQRNSVMXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-4-24(38)32-18-6-5-7-20(14-18)40-25-21(27(28,29)30)16-31-26(34-25)33-22-9-8-19(15-23(22)39-3)36-12-10-35(11-13-36)17(2)37/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 556.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57336240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).