General Information of the Compound
| Compound ID |
CP0571756
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| Compound Name |
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione
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| Formula |
C27H35F3N10O2
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| Molecular Weight |
588.639
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(CCCN3CCN(CC3)c3ncc(cn3)C(F)(F)F)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C27H35F3N10O2/c1-3-4-10-39-21-22(34-25(39)38-9-5-7-20(31)18-38)35(2)26(42)40(23(21)41)11-6-8-36-12-14-37(15-13-36)24-32-16-19(17-33-24)27(28,29)30/h16-17,20H,5-15,18,31H2,1-2H3/t20-/m1/s1
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| InChIKey |
GADYMGJDEMGYOZ-HXUWFJFHSA-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