General Information of the Compound
| Compound ID |
CP0516951
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| Compound Name |
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]propyl]purine-2,6-dione
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| Formula |
C29H42N10O2
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| Molecular Weight |
562.723
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| Canonical SMILES |
CCCc1cnc(nc1)N1CCN(CCCn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)CC1
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| InChI |
InChI=1S/C29H42N10O2/c1-4-6-13-38-24-25(33-28(38)37-12-7-10-23(30)21-37)34(3)29(41)39(26(24)40)14-8-11-35-15-17-36(18-16-35)27-31-19-22(9-5-2)20-32-27/h19-20,23H,5,7-18,21,30H2,1-3H3/t23-/m1/s1
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| InChIKey |
VKCFKRWJQCIMEH-HSZRJFAPSA-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