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SummaryGeometryRelated PDB entries

A1CYJ

Summary
Name:(4M)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-[(8R)-pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
Formula:C22 H21 F3 N8
Formal charge:0
Formula weight:454.451 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(4M)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-[(8R)-pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits3.1.0.0~{N}-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1cc(ccc1N1CCN(C)CC1)Nc1nccc(n1)c1cnn2ncccc12
InChIInChI1.06InChI=1S/C22H21F3N8/c1-31-9-11-32(12-10-31)20-5-4-15(13-17(20)22(23,24)25)29-21-26-8-6-18(30-21)16-14-28-33-19(16)3-2-7-27-33/h2-8,13-14H,9-12H2,1H3,(H,26,29,30)
InChIKeyInChI1.06ZOTNSCLLJKXGSD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN1CCN(CC1)c2ccc(cc2C(F)(F)F)Nc3nccc(n3)c4cnn5c4cccn5
SMILESOpenEye OEToolkits3.1.0.0CN1CCN(CC1)c2ccc(cc2C(F)(F)F)Nc3nccc(n3)c4cnn5c4cccn5

250835

PDB entries from 2026-03-18

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