[3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl] 4-nitrobenzoate

Systemtic Name: [3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl] 4-nitrobenzoate Openeye Name: [3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]cyclobutyl] ester IUPAC Name: [3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl] ester Formula: C28H22N6O5 MolecularWeight: 522.51148

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CC1OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])N3C4=C(C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)C(=NC=N4)N

Isomeric SMILES

C1C(CC1OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])N3C4=C(C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)C(=NC=N4)N

InChI

InChI=1S/C28H22N6O5/c29-26-24-25(17-8-12-22(13-9-17)38-21-4-2-1-3-5-21)32-33(27(24)31-16-30-26)20-14-23(15-20)39-28(35)18-6-10-19(11-7-18)34(36)37/h1-13,16,20,23H,14-15H2,(H2,29,30,31)