About N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90331010) has the molecular formula C21H19F3N6O3
and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 90331010 |
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| Molecular Formula | C21H19F3N6O3 |
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| Molecular Weight | 460.42 g/mol |
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| Exact Mass | 460.15 |
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| IUPAC Name | N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C21H19F3N6O3/c1-4-16(31)27-14-7-5-6-8-15(14)28-19-13(21(22,23)24)11-25-20(30-19)26-12-9-17(32-2)29-18(10-12)33-3/h4-11H,1H2,2-3H3,(H,27,31)(H2,25,26,28,29,30) |
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| InChIKey | BUMGUWUSPWVIHR-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 110.29 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.42 |
| LogP ≤ 5 | 4.52 |
| 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-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90331010) is N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BUMGUWUSPWVIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-4-16(31)27-14-7-5-6-8-15(14)28-19-13(21(22,23)24)11-25-20(30-19)26-12-9-17(32-2)29-18(10-12)33-3/h4-11H,1H2,2-3H3,(H,27,31)(H2,25,26,28,29,30).
What are the key properties of N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 460.42 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90331010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).