General Information of the Compound
| Compound ID |
CP0553718
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| Compound Name |
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)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 |
C38H35ClN8O2
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| Molecular Weight |
671.205
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1)-c1[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C38H35ClN8O2/c1-3-33(48)43-27-9-6-7-26(21-27)34-35-37(44-28-12-15-32(31(39)22-28)49-23-29-8-4-5-16-40-29)41-24-42-38(35)45-36(34)25-10-13-30(14-11-25)47-19-17-46(2)18-20-47/h3-16,21-22,24H,1,17-20,23H2,2H3,(H,43,48)(H2,41,42,44,45)
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| InChIKey |
MTTICWAYROVIKZ-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