General Information of the Compound
| Compound ID |
CP0450974
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| Compound Name |
4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
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| Structure |
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| Formula |
C29H31N7O2S2
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| Molecular Weight |
573.748
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| Canonical SMILES |
Cc1cc(\C=C\C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2ccsc12
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| InChI |
InChI=1S/C29H31N7O2S2/c1-19-16-22(4-3-12-30)17-20(2)26(19)34-28-27-25(11-15-39-27)33-29(35-28)32-23-9-13-36(14-10-23)18-21-5-7-24(8-6-21)40(31,37)38/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H2,31,37,38)(H2,32,33,34,35)/b4-3+
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| InChIKey |
MTFIYKIXAAAAFM-ONEGZZNKSA-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