3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-quinolin-6-yl-benzamide

Systemtic Name: 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-quinolin-6-yl-benzamide Openeye Name: 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(6-quinolyl)benzamide CAS Name: 3-[mercapto(1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl]-N-(6-quinolinyl)benzamide IUPAC Name: 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-quinolin-6-ylbenzamide Traditional Name: 3-[mercapto(1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl]-N-(6-quinolyl)benzamide Formula: C22H16N6OS MolecularWeight: 412.46704

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(C2=C3C=NNC3=NC=N2)S)C(=O)NC4=CC5=C(C=C4)N=CC=C5

Isomeric SMILES

C1=CC(=CC(=C1)C(C2=C3C=NNC3=NC=N2)S)C(=O)NC4=CC5=C(C=C4)N=CC=C5

InChI

InChI=1S/C22H16N6OS/c29-22(27-16-6-7-18-13(10-16)5-2-8-23-18)15-4-1-3-14(9-15)20(30)19-17-11-26-28-21(17)25-12-24-19/h1-12,20,30H,(H,27,29)(H,24,25,26,28)