(3,4-dimethylphenyl) 4-[3-(6-azanyl-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate

Systemtic Name: (3,4-dimethylphenyl) 4-[3-(6-azanyl-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate Openeye Name: (3,4-dimethylphenyl) 4-[3-(6-amino-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate CAS Name: 4-[3-(6-amino-9-prop-2-ynyl-2-purinyl)prop-2-ynyl]-1-piperidinecarboxylic acid (3,4-dimethylphenyl) ester IUPAC Name: (3,4-dimethylphenyl) 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]piperidine-1-carboxylate Traditional Name: 4-[3-(6-amino-9-propargyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylic acid (3,4-dimethylphenyl) ester Formula: C25H26N6O2 MolecularWeight: 442.51294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OC(=O)N2CCC(CC2)CC#CC3=NC4=C(C(=N3)N)N=CN4CC#C)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC(=O)N2CCC(CC2)CC#CC3=NC4=C(C(=N3)N)N=CN4CC#C)C

InChI

InChI=1S/C25H26N6O2/c1-4-12-31-16-27-22-23(26)28-21(29-24(22)31)7-5-6-19-10-13-30(14-11-19)25(32)33-20-9-8-17(2)18(3)15-20/h1,8-9,15-16,19H,6,10-14H2,2-3H3,(H2,26,28,29)