About N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90330751) has the molecular formula C22H18F6N6O2
and a molecular weight of 512.41 g/mol. Its IUPAC name is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide |
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| PubChem CID | 90330751 |
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| Molecular Formula | C22H18F6N6O2 |
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| Molecular Weight | 512.41 g/mol |
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| Exact Mass | 512.14 |
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| IUPAC Name | N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F |
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| InChI | InChI=1S/C22H18F6N6O2/c1-4-17(35)31-16-7-12(21(23,24)25)5-6-14(16)32-19-13(22(26,27)28)10-30-20(34-19)33-15-8-18(36-3)29-9-11(15)2/h4-10H,1H2,2-3H3,(H,31,35)(H2,29,30,32,33,34) |
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| InChIKey | HQXQNZDTGRKLEZ-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 101.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.41 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 3 |
| 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 N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 90330751) is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HQXQNZDTGRKLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O2/c1-4-17(35)31-16-7-12(21(23,24)25)5-6-14(16)32-19-13(22(26,27)28)10-30-20(34-19)33-15-8-18(36-3)29-9-11(15)2/h4-10H,1H2,2-3H3,(H,31,35)(H2,29,30,32,33,34).
What are the key properties of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 512.41 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90330751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).