(phenylmethyl) (2S)-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate

Systemtic Name: (phenylmethyl) (2S)-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate Openeye Name: benzyl (2S)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate CAS Name: (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[(tert-butylamino)-oxomethyl]-1-piperazinecarboxylic acid (phenylmethyl) ester hydrate IUPAC Name: benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate hydrate Traditional Name: (2S)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylic acid benzyl ester hydrate Formula: C27H36N6O6 MolecularWeight: 540.61134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.O

Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.O

InChI

InChI=1S/C27H34N6O5.H2O/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25;/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30);1H2/t20-;/m0./s1