General Information of the Compound
| Compound ID |
CP0413194
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| Compound Name |
4-tert-butyl-N-[3-[6-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide
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| Structure |
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| Formula |
C37H42N8O3
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| Molecular Weight |
646.796
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| Canonical SMILES |
Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1nc(Nc2ccc(cc2)C(=O)N2CCN(CCO)CC2)c2ncn(C)c2n1
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| InChI |
InChI=1S/C37H42N8O3/c1-24-29(7-6-8-30(24)40-35(47)25-9-13-27(14-10-25)37(2,3)4)32-41-33(31-34(42-32)43(5)23-38-31)39-28-15-11-26(12-16-28)36(48)45-19-17-44(18-20-45)21-22-46/h6-16,23,46H,17-22H2,1-5H3,(H,40,47)(H,39,41,42)
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| InChIKey |
OXUOCONQLHMIAW-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