General Information of the Compound
| Compound ID |
CP0013695
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| Compound Name |
cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
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| Structure |
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| Formula |
C21H26N8O
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| Molecular Weight |
406.494
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| Canonical SMILES |
CCn1c(nc2c(N[C@H]3CCN(C3)C(=O)C3CCC3)ncnc12)-c1cnc(C)nc1
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| InChI |
InChI=1S/C21H26N8O/c1-3-29-19(15-9-22-13(2)23-10-15)27-17-18(24-12-25-20(17)29)26-16-7-8-28(11-16)21(30)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3,(H,24,25,26)/t16-/m0/s1
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| InChIKey |
JLHUINFRYGKMQX-INIZCTEOSA-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