General Information of the Compound
| Compound ID |
CP0568519
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| Compound Name |
N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]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 |
C41H36N8O3
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| Molecular Weight |
688.792
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1)-c1[nH]c2ncnc(Nc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c2c1-c1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C41H36N8O3/c1-3-34(50)44-30-8-6-7-28(23-30)35-36-38(45-29-15-11-26(12-16-29)24-49-40(51)32-9-4-5-10-33(32)41(49)52)42-25-43-39(36)46-37(35)27-13-17-31(18-14-27)48-21-19-47(2)20-22-48/h3-18,23,25H,1,19-22,24H2,2H3,(H,44,50)(H2,42,43,45,46)
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| InChIKey |
AQFZJOYINHZVKG-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