3-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-9-ethyl-purin-6-yl]amino]benzenecarbonitrile

Systemtic Name: 3-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-9-ethyl-purin-6-yl]amino]benzenecarbonitrile Openeye Name: 3-[[2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-9-ethyl-purin-6-yl]amino]benzonitrile CAS Name: 3-[[2-[(3S,5S)-3,5-dimethyl-1-piperidinyl]-9-ethyl-6-purinyl]amino]benzonitrile IUPAC Name: 3-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-9-ethylpurin-6-yl]amino]benzonitrile Traditional Name: 3-[[2-[(3S,5S)-3,5-dimethylpiperidino]-9-ethyl-purin-6-yl]amino]benzonitrile Formula: C21H25N7 MolecularWeight: 375.4701

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1N=C(N=C2NC3=CC=CC(=C3)C#N)N4CC(CC(C4)C)C

Isomeric SMILES

CCN1C=NC2=C1N=C(N=C2NC3=CC=CC(=C3)C#N)N4C[C@H](C[C@@H](C4)C)C

InChI

InChI=1S/C21H25N7/c1-4-27-13-23-18-19(24-17-7-5-6-16(9-17)10-22)25-21(26-20(18)27)28-11-14(2)8-15(3)12-28/h5-7,9,13-15H,4,8,11-12H2,1-3H3,(H,24,25,26)/t14-,15-/m0/s1