3-[4-azanyl-3-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylbenzoic acid

Systemtic Name: 3-[4-azanyl-3-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylbenzoic acid Openeye Name: 3-[4-amino-3-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylbenzoic acid CAS Name: 3-[[4-amino-3-ethyl-1-(3-fluorophenyl)-6-pyrazolo[3,4-d]pyrimidinyl]thio]benzoic acid IUPAC Name: 3-[4-amino-3-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylbenzoic acid Traditional Name: 3-[[4-amino-3-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]thio]benzoic acid Formula: C20H16FN5O2S MolecularWeight: 409.436743

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN(C2=C1C(=NC(=N2)SC3=CC=CC(=C3)C(=O)O)N)C4=CC(=CC=C4)F

Isomeric SMILES

CCC1=NN(C2=C1C(=NC(=N2)SC3=CC=CC(=C3)C(=O)O)N)C4=CC(=CC=C4)F

InChI

InChI=1S/C20H16FN5O2S/c1-2-15-16-17(22)23-20(29-14-8-3-5-11(9-14)19(27)28)24-18(16)26(25-15)13-7-4-6-12(21)10-13/h3-10H,2H2,1H3,(H,27,28)(H2,22,23,24)