tert-butyl 4-[4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]sulfonylpiperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]sulfonylpiperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]sulfonylpiperazine-1-carboxylate CAS Name: 4-[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]sulfonyl-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]sulfonylpiperazine-1-carboxylate Traditional Name: 4-[4-[(4-keto-2-methyl-1H-quinazolin-6-yl)methyl-propargyl-amino]phenyl]sulfonylpiperazine-1-carboxylic acid tert-butyl ester Formula: C28H33N5O5S MolecularWeight: 551.65712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)C(=O)OC(C)(C)C

InChI

InChI=1S/C28H33N5O5S/c1-6-13-32(19-21-7-12-25-24(18-21)26(34)30-20(2)29-25)22-8-10-23(11-9-22)39(36,37)33-16-14-31(15-17-33)27(35)38-28(3,4)5/h1,7-12,18H,13-17,19H2,2-5H3,(H,29,30,34)