About N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498249) has the molecular formula C26H27F2N7O3
and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 146498249 |
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| Molecular Formula | C26H27F2N7O3 |
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| Molecular Weight | 523.54 g/mol |
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| Exact Mass | 523.21 |
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| IUPAC Name | N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCN(C)C |
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| InChI | InChI=1S/C26H27F2N7O3/c1-5-25(36)33-19-11-20(23(38-26(27)28)13-22(19)37-9-8-34(2)3)32-24-12-18(29-15-30-24)16-6-7-21-17(10-16)14-31-35(21)4/h5-7,10-15,26H,1,8-9H2,2-4H3,(H,33,36)(H,29,30,32) |
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| InChIKey | FMEGVNHPCUVDGN-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.54 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498249) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCN(C)C.
What is the InChIKey of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is FMEGVNHPCUVDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-5-25(36)33-19-11-20(23(38-26(27)28)13-22(19)37-9-8-34(2)3)32-24-12-18(29-15-30-24)16-6-7-21-17(10-16)14-31-35(21)4/h5-7,10-15,26H,1,8-9H2,2-4H3,(H,33,36)(H,29,30,32).
What are the key properties of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 523.54 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethoxy]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).