3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzenecarbonitrile

Systemtic Name: 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzenecarbonitrile Openeye Name: 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile CAS Name: 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-pyrazolo[3,4-d]pyrimidinyl]benzonitrile IUPAC Name: 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile Traditional Name: 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile Formula: C21H16N6O2 MolecularWeight: 384.39074

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)CNC3=NC=NC4=C3C=NN4C5=CC=CC(=C5)C#N

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)CNC3=NC=NC4=C3C=NN4C5=CC=CC(=C5)C#N

InChI

InChI=1S/C21H16N6O2/c22-10-14-2-1-3-16(8-14)27-21-17(12-26-27)20(24-13-25-21)23-11-15-4-5-18-19(9-15)29-7-6-28-18/h1-5,8-9,12-13H,6-7,11H2,(H,23,24,25)