General Information of the Compound
| Compound ID |
CP0180564
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| Compound Name |
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile
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| Structure |
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| Formula |
C29H28Cl2N6
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| Molecular Weight |
531.491
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| Canonical SMILES |
Cc1nc(nc(NC[C@H](NCCCCc2ccc(cc2)C#N)c2ccccc2)c1Cl)-c1ccc(Cl)cn1
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| InChI |
InChI=1S/C29H28Cl2N6/c1-20-27(31)29(37-28(36-20)25-15-14-24(30)18-34-25)35-19-26(23-8-3-2-4-9-23)33-16-6-5-7-21-10-12-22(17-32)13-11-21/h2-4,8-15,18,26,33H,5-7,16,19H2,1H3,(H,35,36,37)/t26-/m0/s1
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| InChIKey |
PZULZLKLPURNST-SANMLTNESA-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