General Information of the Compound
| Compound ID |
CP0005361
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| Compound Name |
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
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| Formula |
C20H25F3N8O
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| Molecular Weight |
450.469
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| Canonical SMILES |
CCC(=O)N1CC[C@@H](C1)Nc1ncnc2n(CC(F)(F)F)c(nc12)-c1cnn(CC)c1C
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| InChI |
InChI=1S/C20H25F3N8O/c1-4-15(32)29-7-6-13(9-29)27-17-16-19(25-11-24-17)30(10-20(21,22)23)18(28-16)14-8-26-31(5-2)12(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,24,25,27)/t13-/m0/s1
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| InChIKey |
GTCBPUDKPAGUQX-ZDUSSCGKSA-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