(2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]pentanedioate

Systemtic Name: (2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]pentanedioate Openeye Name: (2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]pentanedioate CAS Name: (2S)-2-[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinyl]amino]pentanedioate IUPAC Name: (2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]pentanedioate Traditional Name: (2S)-2-[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-yl]amino]glutarate Formula: C22H24N7O4- MolecularWeight: 450.47046

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)NC(CCC(=O)[O-])C(=O)[O-])C4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)N[C@@H](CCC(=O)[O-])C(=O)[O-])C4=NC=CC=N4

InChI

InChI=1S/C22H25N7O4/c30-19(31)7-6-17(21(32)33)26-20-15-4-1-2-5-16(15)25-18(27-20)14-28-10-12-29(13-11-28)22-23-8-3-9-24-22/h1-5,8-9,17H,6-7,10-14H2,(H,30,31)(H,32,33)(H,25,26,27)/p-1/t17-/m0/s1