General Information of the Compound
| Compound ID |
CP0303422
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| Compound Name |
3-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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| Structure |
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| Formula |
C30H33F3N6O2
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| Molecular Weight |
566.628
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| Canonical SMILES |
COCCNc1ncc(cn1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C30H33F3N6O2/c1-21-4-6-24(16-23(21)7-5-22-18-35-29(36-19-22)34-10-15-41-3)28(40)37-26-9-8-25(27(17-26)30(31,32)33)20-39-13-11-38(2)12-14-39/h4,6,8-9,16-19H,10-15,20H2,1-3H3,(H,37,40)(H,34,35,36)
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| InChIKey |
XOTVNZANRPURFC-UHFFFAOYSA-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