General Information of the Compound
| Compound ID |
CP0486568
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| Compound Name |
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
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| Formula |
C39H35ClFN7O2
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| Molecular Weight |
688.207
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1)-c1[nH]c2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1-c1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C39H35ClFN7O2/c1-3-34(49)44-29-9-5-7-27(21-29)35-36-38(45-30-12-15-33(32(40)22-30)50-23-25-6-4-8-28(41)20-25)42-24-43-39(36)46-37(35)26-10-13-31(14-11-26)48-18-16-47(2)17-19-48/h3-15,20-22,24H,1,16-19,23H2,2H3,(H,44,49)(H2,42,43,45,46)
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| InChIKey |
BWUDFDISHJZZSP-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