4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid Openeye Name: 4-[[4-(isopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid CAS Name: 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid IUPAC Name: 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid Traditional Name: 4-[[4-(isopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid Formula: C16H17N5O2 MolecularWeight: 311.33848

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=NC(=NC2=C1C=CN2)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)NC1=NC(=NC2=C1C=CN2)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H17N5O2/c1-9(2)18-14-12-7-8-17-13(12)20-16(21-14)19-11-5-3-10(4-6-11)15(22)23/h3-9H,1-2H3,(H,22,23)(H3,17,18,19,20,21)