2-[4-[4-azanyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-(4-methylphenyl)sulfanyl-benzenecarbonitrile

Systemtic Name: 2-[4-[4-azanyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-(4-methylphenyl)sulfanyl-benzenecarbonitrile Openeye Name: 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-(p-tolylsulfanyl)benzonitrile CAS Name: 2-[4-[4-amino-7-[4-(4-methyl-1-piperazinyl)cyclohexyl]-5-pyrrolo[2,3-d]pyrimidinyl]phenoxy]-6-[(4-methylphenyl)thio]benzonitrile IUPAC Name: 2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-(4-methylphenyl)sulfanylbenzonitrile Traditional Name: 2-[4-[4-amino-7-[4-(4-methylpiperazino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-(p-tolylthio)benzonitrile Formula: C37H39N7OS MolecularWeight: 629.81686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC=CC(=C2C#N)OC3=CC=C(C=C3)C4=CN(C5=C4C(=NC=N5)N)C6CCC(CC6)N7CCN(CC7)C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC=CC(=C2C#N)OC3=CC=C(C=C3)C4=CN(C5=C4C(=NC=N5)N)C6CCC(CC6)N7CCN(CC7)C

InChI

InChI=1S/C37H39N7OS/c1-25-6-16-30(17-7-25)46-34-5-3-4-33(31(34)22-38)45-29-14-8-26(9-15-29)32-23-44(37-35(32)36(39)40-24-41-37)28-12-10-27(11-13-28)43-20-18-42(2)19-21-43/h3-9,14-17,23-24,27-28H,10-13,18-21H2,1-2H3,(H2,39,40,41)