General Information of the Compound
| Compound ID |
CP0556312
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| Compound Name |
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione
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| Formula |
C26H35FN10O2
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| Molecular Weight |
538.632
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(CCCN3CCN(CC3)c3ncc(F)cn3)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C26H35FN10O2/c1-3-4-10-36-21-22(31-25(36)35-9-5-7-20(28)18-35)32(2)26(39)37(23(21)38)11-6-8-33-12-14-34(15-13-33)24-29-16-19(27)17-30-24/h16-17,20H,5-15,18,28H2,1-2H3/t20-/m1/s1
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| InChIKey |
WSFJNADMSLWRJC-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