About N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90330926) has the molecular formula C21H18ClF3N6O2
and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide |
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| PubChem CID | 90330926 |
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| Molecular Formula | C21H18ClF3N6O2 |
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| Molecular Weight | 478.86 g/mol |
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| Exact Mass | 478.11 |
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| IUPAC Name | N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C(F)(F)F |
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| InChI | InChI=1S/C21H18ClF3N6O2/c1-4-17(32)28-15-7-11(2)5-6-14(15)29-19-13(21(23,24)25)10-27-20(31-19)30-16-8-12(33-3)9-26-18(16)22/h4-10H,1H2,2-3H3,(H,28,32)(H2,27,29,30,31) |
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| InChIKey | LUNXXRNLINHEFE-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.86 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90330926) is N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The InChIKey is LUNXXRNLINHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c1-4-17(32)28-15-7-11(2)5-6-14(15)29-19-13(21(23,24)25)10-27-20(31-19)30-16-8-12(33-3)9-26-18(16)22/h4-10H,1H2,2-3H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 478.86 g/mol, XLogP of 5.47, 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-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90330926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).