2-(ethylamino)-3-[[3-fluoranyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]carbonylamino]propanoic acid

Systemtic Name: 2-(ethylamino)-3-[[3-fluoranyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]carbonylamino]propanoic acid Openeye Name: 2-(ethylamino)-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid CAS Name: 2-(ethylamino)-3-[[[3-fluoro-4-[4-(2-pyrimidinyl)-1-piperazinyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 2-(ethylamino)-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid Traditional Name: 2-(ethylamino)-3-[[3-fluoro-4-[4-(2-pyrimidyl)piperazino]benzoyl]amino]propionic acid Formula: C20H25FN6O3 MolecularWeight: 416.449303

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(CNC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C3=NC=CC=N3)F)C(=O)O

Isomeric SMILES

CCNC(CNC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C3=NC=CC=N3)F)C(=O)O

InChI

InChI=1S/C20H25FN6O3/c1-2-22-16(19(29)30)13-25-18(28)14-4-5-17(15(21)12-14)26-8-10-27(11-9-26)20-23-6-3-7-24-20/h3-7,12,16,22H,2,8-11,13H2,1H3,(H,25,28)(H,29,30)