2-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)oxy-3-fluoranyl-benzoic acid

Systemtic Name: 2-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)oxy-3-fluoranyl-benzoic acid Openeye Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)oxy-3-fluoro-benzoic acid CAS Name: 2-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]oxy]-3-fluorobenzoic acid IUPAC Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid Traditional Name: 2-(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)oxy-3-fluoro-benzoic acid Formula: C21H21FN6O4 MolecularWeight: 440.427643

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC4=C(C=CC=C4F)C(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC4=C(C=CC=C4F)C(=O)O

InChI

InChI=1S/C21H21FN6O4/c1-3-4-10-28-15-17(24-20(28)27-11-8-23-9-12-27)25-21(26(2)18(15)29)32-16-13(19(30)31)6-5-7-14(16)22/h5-7,23H,8-12H2,1-2H3,(H,30,31)