N6-[4-[[4-(dimethylamino)-2-methyl-quinolin-6-yl]amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]-N4,N4,2-trimethyl-quinoline-4,6-diamine hydrate

Systemtic Name: N6-[4-[[4-(dimethylamino)-2-methyl-quinolin-6-yl]amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]-N4,N4,2-trimethyl-quinoline-4,6-diamine hydrate Openeye Name: N6-[4-[[4-(dimethylamino)-2-methyl-6-quinolyl]amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]-N4,N4,2-trimethyl-quinoline-4,6-diamine hydrate CAS Name: N6-[4-[[4-(dimethylamino)-2-methyl-6-quinolinyl]amino]-6-(methylthio)-1,3,5-triazin-2-yl]-N4,N4,2-trimethylquinoline-4,6-diamine hydrate IUPAC Name: 6-N-[4-[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]-4-N,4-N,2-trimethylquinoline-4,6-diamine hydrate Traditional Name: [6-[[4-[[4-(dimethylamino)-2-methyl-6-quinolyl]amino]-6-(methylthio)-s-triazin-2-yl]amino]-2-methyl-4-quinolyl]-dimethyl-amine hydrate Formula: C28H33N9OS MolecularWeight: 543.68632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=C(C=C2)NC3=NC(=NC(=N3)SC)NC4=CC5=C(C=C4)N=C(C=C5N(C)C)C)C(=C1)N(C)C.O

Isomeric SMILES

CC1=NC2=C(C=C(C=C2)NC3=NC(=NC(=N3)SC)NC4=CC5=C(C=C4)N=C(C=C5N(C)C)C)C(=C1)N(C)C.O

InChI

InChI=1S/C28H31N9S.H2O/c1-16-12-24(36(3)4)20-14-18(8-10-22(20)29-16)31-26-33-27(35-28(34-26)38-7)32-19-9-11-23-21(15-19)25(37(5)6)13-17(2)30-23;/h8-15H,1-7H3,(H2,31,32,33,34,35);1H2