General Information of the Compound
| Compound ID |
CP0445426
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| Compound Name |
8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C16H22N6O2
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| Molecular Weight |
330.392
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(C)c(=O)c12)N1CCCC(N)C1
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| InChI |
InChI=1S/C16H22N6O2/c1-4-5-9-22-12-13(19(2)16(24)20(3)14(12)23)18-15(22)21-8-6-7-11(17)10-21/h11H,6-10,17H2,1-3H3
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| InChIKey |
QMYNNIQBGKLJNX-UHFFFAOYSA-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