General Information of the Compound
| Compound ID |
CP0222497
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| Compound Name |
1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C21H27N9O
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| Molecular Weight |
421.509
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| Canonical SMILES |
CC(C)n1cnc2c(Nc3cnn(C)c3)nc(nc12)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C=C
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| InChI |
InChI=1S/C21H27N9O/c1-5-17(31)28-7-14-9-29(10-15(14)8-28)21-25-19(24-16-6-23-27(4)11-16)18-20(26-21)30(12-22-18)13(2)3/h5-6,11-15H,1,7-10H2,2-4H3,(H,24,25,26)/t14-,15+
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| InChIKey |
VLUFVWDZAMAWPX-GASCZTMLSA-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