2-(2-azanylimidazol-1-yl)-1-[3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone; ethanoic acid

Systemtic Name: 2-(2-azanylimidazol-1-yl)-1-[3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone; ethanoic acid Openeye Name: acetic acid; 2-(2-aminoimidazol-1-yl)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone CAS Name: acetic acid; 2-(2-amino-1-imidazolyl)-1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-azetidinyl]ethanone IUPAC Name: acetic acid; 2-(2-aminoimidazol-1-yl)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone Traditional Name: acetic acid; 2-(2-aminoimidazol-1-yl)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone Formula: C27H27N9O4 MolecularWeight: 541.56118

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C1C(CN1C(=O)CN2C=CN=C2N)N3C4=C(C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)C(=NC=N4)N

Isomeric SMILES

CC(=O)O.C1C(CN1C(=O)CN2C=CN=C2N)N3C4=C(C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)C(=NC=N4)N

InChI

InChI=1S/C25H23N9O2.C2H4O2/c26-23-21-22(16-6-8-19(9-7-16)36-18-4-2-1-3-5-18)31-34(24(21)30-15-29-23)17-12-33(13-17)20(35)14-32-11-10-28-25(32)27;1-2(3)4/h1-11,15,17H,12-14H2,(H2,27,28)(H2,26,29,30);1H3,(H,3,4)