General Information of the Compound
| Compound ID |
CP0449626
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| Compound Name |
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enamide
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| Structure |
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| Formula |
C33H32ClF3N6O4
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| Molecular Weight |
669.104
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| Canonical SMILES |
COc1ccc(\C=C(\C(=O)Nc2cccc(Oc3nc(Nc4ccc(cc4OC)N4CCN(C)CC4)ncc3Cl)c2)C(F)(F)F)cc1
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| InChI |
InChI=1S/C33H32ClF3N6O4/c1-42-13-15-43(16-14-42)23-9-12-28(29(19-23)46-3)40-32-38-20-27(34)31(41-32)47-25-6-4-5-22(18-25)39-30(44)26(33(35,36)37)17-21-7-10-24(45-2)11-8-21/h4-12,17-20H,13-16H2,1-3H3,(H,39,44)(H,38,40,41)/b26-17-
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| InChIKey |
XHUZYANVQMWBMH-ONUIUJJFSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound