2-[4-(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitro-benzoic acid

Systemtic Name: 2-[4-(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitro-benzoic acid Openeye Name: 2-[4-(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitro-benzoic acid CAS Name: 2-[4-(4-amino-7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)phenoxy]-5-nitrobenzoic acid IUPAC Name: 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzoic acid Traditional Name: 2-[4-(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitro-benzoic acid Formula: C22H19N5O5 MolecularWeight: 433.41676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C=C(C2=C1N=CN=C2N)C3=CC=C(C=C3)OC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C)N1C=C(C2=C1N=CN=C2N)C3=CC=C(C=C3)OC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C22H19N5O5/c1-12(2)26-10-17(19-20(23)24-11-25-21(19)26)13-3-6-15(7-4-13)32-18-8-5-14(27(30)31)9-16(18)22(28)29/h3-12H,1-2H3,(H,28,29)(H2,23,24,25)