1-[4-[4-azanyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoranyl-phenyl]-3-[2,4-bis(fluoranyl)phenyl]-1-(phenylmethyl)urea

Systemtic Name: 1-[4-[4-azanyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoranyl-phenyl]-3-[2,4-bis(fluoranyl)phenyl]-1-(phenylmethyl)urea Openeye Name: 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoro-phenyl]-1-benzyl-3-(2,4-difluorophenyl)urea CAS Name: 1-[4-[4-amino-1-[4-(4-methyl-1-piperazinyl)cyclohexyl]-3-pyrazolo[3,4-d]pyrimidinyl]-2-fluorophenyl]-3-(2,4-difluorophenyl)-1-(phenylmethyl)urea IUPAC Name: 1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-benzyl-3-(2,4-difluorophenyl)urea Traditional Name: 1-[4-[4-amino-1-[4-(4-methylpiperazino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoro-phenyl]-1-benzyl-3-(2,4-difluorophenyl)urea Formula: C36H38F3N9O MolecularWeight: 669.74183

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CCC(CC2)N3C4=C(C(=N3)C5=CC(=C(C=C5)N(CC6=CC=CC=C6)C(=O)NC7=C(C=C(C=C7)F)F)F)C(=NC=N4)N

Isomeric SMILES

CN1CCN(CC1)C2CCC(CC2)N3C4=C(C(=N3)C5=CC(=C(C=C5)N(CC6=CC=CC=C6)C(=O)NC7=C(C=C(C=C7)F)F)F)C(=NC=N4)N

InChI

InChI=1S/C36H38F3N9O/c1-45-15-17-46(18-16-45)26-9-11-27(12-10-26)48-35-32(34(40)41-22-42-35)33(44-48)24-7-14-31(29(39)19-24)47(21-23-5-3-2-4-6-23)36(49)43-30-13-8-25(37)20-28(30)38/h2-8,13-14,19-20,22,26-27H,9-12,15-18,21H2,1H3,(H,43,49)(H2,40,41,42)