General Information of the Compound
| Compound ID |
CP0413195
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| Compound Name |
4-tert-butyl-N-[2-methyl-3-[9-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]purin-2-yl]phenyl]benzamide
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| Structure |
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| Formula |
C36H40N8O2
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| Molecular Weight |
616.77
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| Canonical SMILES |
CN1CCN(CC1)C(=O)c1ccc(Nc2nc(nc3n(C)cnc23)-c2cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c2C)cc1
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| InChI |
InChI=1S/C36H40N8O2/c1-23-28(8-7-9-29(23)39-34(45)24-10-14-26(15-11-24)36(2,3)4)31-40-32(30-33(41-31)43(6)22-37-30)38-27-16-12-25(13-17-27)35(46)44-20-18-42(5)19-21-44/h7-17,22H,18-21H2,1-6H3,(H,39,45)(H,38,40,41)
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| InChIKey |
MDGYCIINQNAPKG-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