About N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90331036) has the molecular formula C22H21F3N6O3
and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 90331036 |
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| Molecular Formula | C22H21F3N6O3 |
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| Molecular Weight | 474.44 g/mol |
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| Exact Mass | 474.16 |
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| IUPAC Name | N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F |
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| InChI | InChI=1S/C22H21F3N6O3/c1-5-18(32)28-17-8-13(33-3)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(34-4)26-10-12(16)2/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) |
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| InChIKey | LHOULGKDFQXHNM-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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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 | 34 |
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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 | 474.44 |
| LogP ≤ 5 | 4.83 |
| 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-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90331036) is N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.
What is the InChIKey of N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LHOULGKDFQXHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-5-18(32)28-17-8-13(33-3)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(34-4)26-10-12(16)2/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31).
What are the key properties of N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 474.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90331036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).