General Information of the Compound
| Compound ID |
CP0435099
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| Compound Name |
2-{[2-({2,5-dimethoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
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| Structure |
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| Formula |
C28H33FN8O3
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| Molecular Weight |
548.623
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| Canonical SMILES |
COc1cc(N2CCN(CC2)C(C)C)c(OC)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
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| InChI |
InChI=1S/C28H33FN8O3/c1-16(2)36-10-12-37(13-11-36)21-15-22(39-3)20(14-23(21)40-4)33-28-34-26-17(8-9-31-26)27(35-28)32-19-7-5-6-18(29)24(19)25(30)38/h5-9,14-16H,10-13H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35)
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| InChIKey |
KXYLUJKFWHBNMG-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