N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-3-carboxamide

Systemtic Name: N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-3-carboxamide Openeye Name: N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-3-carboxamide CAS Name: N-[3-[(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)methyl]phenyl]-3-quinolinecarboxamide IUPAC Name: N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-3-carboxamide Traditional Name: N-[3-[(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)methyl]phenyl]quinoline-3-carboxamide Formula: C22H16N6OS MolecularWeight: 412.46704

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(C=N2)C(=O)NC3=CC=CC(=C3)CSC4=NC=NC5=C4C=NN5

Isomeric SMILES

C1=CC=C2C(=C1)C=C(C=N2)C(=O)NC3=CC=CC(=C3)CSC4=NC=NC5=C4C=NN5

InChI

InChI=1S/C22H16N6OS/c29-21(16-9-15-5-1-2-7-19(15)23-10-16)27-17-6-3-4-14(8-17)12-30-22-18-11-26-28-20(18)24-13-25-22/h1-11,13H,12H2,(H,27,29)(H,24,25,26,28)