General Information of the Compound
| Compound ID |
CP0233777
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| Compound Name |
9-(3-(dimethylamino)propyl)-2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6-carbonitrile
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| Structure |
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| Formula |
C20H21F3N6O
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| Molecular Weight |
418.423
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| Canonical SMILES |
CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCCN(C)C)c2n1
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| InChI |
InChI=1S/C20H21F3N6O/c1-4-30-16-7-6-13(10-14(16)20(21,22)23)18-26-15(11-24)17-19(27-18)29(12-25-17)9-5-8-28(2)3/h6-7,10,12H,4-5,8-9H2,1-3H3
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| InChIKey |
UHFLVCRUHSLCAK-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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