(2S)-3-phenyl-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]azaniumyl]propanoate

Systemtic Name: (2S)-3-phenyl-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]azaniumyl]propanoate Openeye Name: (2S)-3-phenyl-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]ammonio]propanoate CAS Name: (2S)-3-phenyl-2-[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinyl]ammonio]propanoate IUPAC Name: (2S)-3-phenyl-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]azaniumyl]propanoate Traditional Name: (2S)-3-phenyl-2-[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-yl]ammonio]propionate Formula: C26H28N7O2+ MolecularWeight: 470.54622

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)[NH2+]C(CC4=CC=CC=C4)C(=O)[O-])C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)[NH2+][C@@H](CC4=CC=CC=C4)C(=O)[O-])C5=NC=CC=N5

InChI

InChI=1S/C26H27N7O2/c34-25(35)22(17-19-7-2-1-3-8-19)30-24-20-9-4-5-10-21(20)29-23(31-24)18-32-13-15-33(16-14-32)26-27-11-6-12-28-26/h1-12,22H,13-18H2,(H,34,35)(H,29,30,31)/p+1/t22-/m0/s1