2-[[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-(azetidin-1-yl)methyl]benzoic acid

Systemtic Name: 2-[[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-(azetidin-1-yl)methyl]benzoic acid Openeye Name: 2-[[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-(azetidin-1-yl)methyl]benzoic acid CAS Name: 2-[[[4-(4-azepanyl)-2-pyrimidinyl]amino]-(1-azetidinyl)methyl]benzoic acid IUPAC Name: 2-[[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-(azetidin-1-yl)methyl]benzoic acid Traditional Name: 2-[[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-(azetidin-1-yl)methyl]benzoic acid Formula: C21H27N5O2 MolecularWeight: 381.47138

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCNC1)C2=NC(=NC=C2)NC(C3=CC=CC=C3C(=O)O)N4CCC4

Isomeric SMILES

C1CC(CCNC1)C2=NC(=NC=C2)NC(C3=CC=CC=C3C(=O)O)N4CCC4

InChI

InChI=1S/C21H27N5O2/c27-20(28)17-7-2-1-6-16(17)19(26-13-4-14-26)25-21-23-12-9-18(24-21)15-5-3-10-22-11-8-15/h1-2,6-7,9,12,15,19,22H,3-5,8,10-11,13-14H2,(H,27,28)(H,23,24,25)