General Information of the Compound
| Compound ID |
CP0551544
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| Compound Name |
N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
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| Formula |
C45H41N7O2
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| Molecular Weight |
711.87
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1)-c1[nH]c2ncnc(Nc3ccc(OC(c4ccccc4)c4ccccc4)cc3)c2c1-c1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C45H41N7O2/c1-3-39(53)48-36-16-10-15-34(29-36)40-41-44(46-30-47-45(41)50-42(40)31-17-21-37(22-18-31)52-27-25-51(2)26-28-52)49-35-19-23-38(24-20-35)54-43(32-11-6-4-7-12-32)33-13-8-5-9-14-33/h3-24,29-30,43H,1,25-28H2,2H3,(H,48,53)(H2,46,47,49,50)
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| InChIKey |
HNWMWIVFQFTJOX-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