About N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide
N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide (PubChem CID 118464946) has the molecular formula C27H28F3N7O3
and a molecular weight of 555.56 g/mol. Its IUPAC name is N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide |
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| PubChem CID | 118464946 |
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| Molecular Formula | C27H28F3N7O3 |
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| Molecular Weight | 555.56 g/mol |
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| Exact Mass | 555.22 |
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| IUPAC Name | N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C27H28F3N7O3/c1-4-24(39)34-22-6-5-7-23(33-22)35-25-19(27(28,29)30)15-31-26(36-25)32-20-9-8-18(14-21(20)40-3)17-10-12-37(13-11-17)16(2)38/h4-9,14-15,17H,1,10-13H2,2-3H3,(H3,31,32,33,34,35,36,39) |
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| InChIKey | VWKFGMCZHYQJRN-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 121.37 Ų |
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| H-Bond Donors | 3 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.56 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide (CID 118464946) is N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)n1.
What is the InChIKey of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
The InChIKey is VWKFGMCZHYQJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-4-24(39)34-22-6-5-7-23(33-22)35-25-19(27(28,29)30)15-31-26(36-25)32-20-9-8-18(14-21(20)40-3)17-10-12-37(13-11-17)16(2)38/h4-9,14-15,17H,1,10-13H2,2-3H3,(H3,31,32,33,34,35,36,39).
What are the key properties of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide has a molecular weight of 555.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118464946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).