3-[[4-[[4-(2-cyanoethyl)-3-methyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]benzenesulfonamide

Systemtic Name: 3-[[4-[[4-(2-cyanoethyl)-3-methyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]benzenesulfonamide Openeye Name: 3-[[4-[4-(2-cyanoethyl)-3-methyl-anilino]-5-methyl-pyrimidin-2-yl]amino]benzenesulfonamide CAS Name: 3-[[4-[4-(2-cyanoethyl)-3-methylanilino]-5-methyl-2-pyrimidinyl]amino]benzenesulfonamide IUPAC Name: 3-[[4-[4-(2-cyanoethyl)-3-methylanilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide Traditional Name: 3-[[4-[4-(2-cyanoethyl)-3-methyl-anilino]-5-methyl-pyrimidin-2-yl]amino]benzenesulfonamide Formula: C21H22N6O2S MolecularWeight: 422.50338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC2=NC(=NC=C2C)NC3=CC(=CC=C3)S(=O)(=O)N)CCC#N

Isomeric SMILES

CC1=C(C=CC(=C1)NC2=NC(=NC=C2C)NC3=CC(=CC=C3)S(=O)(=O)N)CCC#N

InChI

InChI=1S/C21H22N6O2S/c1-14-11-18(9-8-16(14)5-4-10-22)25-20-15(2)13-24-21(27-20)26-17-6-3-7-19(12-17)30(23,28)29/h3,6-9,11-13H,4-5H2,1-2H3,(H2,23,28,29)(H2,24,25,26,27)