General Information of the Compound
| Compound ID |
CP0179427
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| Compound Name |
N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C27H28N8O2
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| Molecular Weight |
496.575
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| Canonical SMILES |
CC1CN(CCN1C(C)=O)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
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| InChI |
InChI=1S/C27H28N8O2/c1-4-25(37)30-21-6-5-7-23(14-21)35-17-29-24-15-28-27(32-26(24)35)31-20-8-10-22(11-9-20)33-12-13-34(19(3)36)18(2)16-33/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,30,37)(H,28,31,32)
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| InChIKey |
BREVVBALZAVOPI-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