2-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-2,6-bis(oxidanylidene)-3-phenyl-purin-1-yl]methyl]-5-methoxy-benzenecarbonitrile

Systemtic Name: 2-[[8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-2,6-bis(oxidanylidene)-3-phenyl-purin-1-yl]methyl]-5-methoxy-benzenecarbonitrile Openeye Name: 2-[[8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-2,6-dioxo-3-phenyl-purin-1-yl]methyl]-5-methoxy-benzonitrile CAS Name: 2-[[8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-2,6-dioxo-3-phenyl-1-purinyl]methyl]-5-methoxybenzonitrile IUPAC Name: 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]-5-methoxybenzonitrile Traditional Name: 2-[[8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-2,6-diketo-3-phenyl-purin-1-yl]methyl]-5-methoxy-benzonitrile Formula: C29H29N7O3 MolecularWeight: 523.58566

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C(C=C(C=C4)OC)C#N)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=C(C=C(C=C4)OC)C#N)C5=CC=CC=C5

InChI

InChI=1S/C29H29N7O3/c1-3-4-15-34-25-26(32-28(34)33-14-8-9-22(31)19-33)36(23-10-6-5-7-11-23)29(38)35(27(25)37)18-20-12-13-24(39-2)16-21(20)17-30/h5-7,10-13,16,22H,8-9,14-15,18-19,31H2,1-2H3/t22-/m1/s1