6-[[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]methylamino]-9-(3-oxidanylpropyl)purine-2-carbonitrile

Systemtic Name: 6-[[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]methylamino]-9-(3-oxidanylpropyl)purine-2-carbonitrile Openeye Name: 6-[[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile CAS Name: 6-[[3-(2,4-dimethoxy-5-pyrimidinyl)phenyl]methylamino]-9-(3-hydroxypropyl)-2-purinecarbonitrile IUPAC Name: 6-[[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile Traditional Name: 6-[[3-(2,4-dimethoxypyrimidin-5-yl)benzyl]amino]-9-(3-hydroxypropyl)purine-2-carbonitrile Formula: C22H22N8O3 MolecularWeight: 446.46188

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Descriptors Computed from Structure

Canonical SMILES:

COC1=NC(=NC=C1C2=CC(=CC=C2)CNC3=NC(=NC4=C3N=CN4CCCO)C#N)OC

Isomeric SMILES

COC1=NC(=NC=C1C2=CC(=CC=C2)CNC3=NC(=NC4=C3N=CN4CCCO)C#N)OC

InChI

InChI=1S/C22H22N8O3/c1-32-21-16(12-25-22(29-21)33-2)15-6-3-5-14(9-15)11-24-19-18-20(28-17(10-23)27-19)30(13-26-18)7-4-8-31/h3,5-6,9,12-13,31H,4,7-8,11H2,1-2H3,(H,24,27,28)