[4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]phenyl] thiocyanate

Systemtic Name: [4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]phenyl] thiocyanate Openeye Name: [4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]phenyl] thiocyanate CAS Name: thiocyanic acid [4-[[2-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-4-quinazolinyl]amino]phenyl] ester IUPAC Name: [4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]phenyl] thiocyanate Traditional Name: thiocyanic acid [4-[[2-[[4-(2-pyrimidyl)piperazino]methyl]quinazolin-4-yl]amino]phenyl] ester Formula: C24H22N8S MolecularWeight: 454.55008

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=NC3=CC=CC=C3C(=N2)NC4=CC=C(C=C4)SC#N)C5=NC=CC=N5

Isomeric SMILES

C1CN(CCN1CC2=NC3=CC=CC=C3C(=N2)NC4=CC=C(C=C4)SC#N)C5=NC=CC=N5

InChI

InChI=1S/C24H22N8S/c25-17-33-19-8-6-18(7-9-19)28-23-20-4-1-2-5-21(20)29-22(30-23)16-31-12-14-32(15-13-31)24-26-10-3-11-27-24/h1-11H,12-16H2,(H,28,29,30)