General Information of the Compound
| Compound ID |
CP0012236
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| Compound Name |
1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
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| Structure |
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| Formula |
C29H31F3N8O2
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| Molecular Weight |
580.615
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| Canonical SMILES |
C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(OCC3CC3)ncn2)c1
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| InChI |
InChI=1S/C29H31F3N8O2/c1-18(39-8-10-40(11-9-39)27(41)15-29(30,31)32)20-6-7-33-25(13-20)38-28-36-22-5-4-21(12-24(22)37-28)23-14-26(35-17-34-23)42-16-19-2-3-19/h4-7,12-14,17-19H,2-3,8-11,15-16H2,1H3,(H2,33,36,37,38)/t18-/m1/s1
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| InChIKey |
FVHKTXLAWSFSNK-GOSISDBHSA-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