General Information of the Compound
| Compound ID |
CP0112911
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| Compound Name |
4-((S)-1-{(S)-4-[1-(4,6-Dimethyl-pyrimidine-5-carbonyl)-4-methyl-piperidin-4-yl]-2-methyl-piperazin-1-yl}-ethyl)-benzonitrile
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| Structure |
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| Formula |
C27H36N6O
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| Molecular Weight |
460.626
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| Canonical SMILES |
C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C#N
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| InChI |
InChI=1S/C27H36N6O/c1-19-17-32(14-15-33(19)22(4)24-8-6-23(16-28)7-9-24)27(5)10-12-31(13-11-27)26(34)25-20(2)29-18-30-21(25)3/h6-9,18-19,22H,10-15,17H2,1-5H3/t19-,22-/m0/s1
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| InChIKey |
KQHWUFNWNPCEGY-UGKGYDQZSA-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