N-[5-[4-azanyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxy-phenyl]ethanamide; ethanoic acid

Systemtic Name: N-[5-[4-azanyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxy-phenyl]ethanamide; ethanoic acid Openeye Name: acetic acid; N-[5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxy-phenyl]acetamide CAS Name: acetic acid; N-[5-[4-amino-7-[4-(4-methyl-1-piperazinyl)cyclohexyl]-5-pyrrolo[2,3-d]pyrimidinyl]-2-phenoxyphenyl]acetamide IUPAC Name: acetic acid; N-[5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxyphenyl]acetamide Traditional Name: acetic acid; N-[5-[4-amino-7-[4-(4-methylpiperazino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxy-phenyl]acetamide Formula: C33H41N7O4 MolecularWeight: 599.72314

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C2=CN(C3=C2C(=NC=N3)N)C4CCC(CC4)N5CCN(CC5)C)OC6=CC=CC=C6.CC(=O)O

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C2=CN(C3=C2C(=NC=N3)N)C4CCC(CC4)N5CCN(CC5)C)OC6=CC=CC=C6.CC(=O)O

InChI

InChI=1S/C31H37N7O2.C2H4O2/c1-21(39)35-27-18-22(8-13-28(27)40-25-6-4-3-5-7-25)26-19-38(31-29(26)30(32)33-20-34-31)24-11-9-23(10-12-24)37-16-14-36(2)15-17-37;1-2(3)4/h3-8,13,18-20,23-24H,9-12,14-17H2,1-2H3,(H,35,39)(H2,32,33,34);1H3,(H,3,4)