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CJN

Summary
Name:~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
Formula:C17 H27 N5
Formal charge:0
Formula weight:301.43 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)/t13-,14-
InChIKeyInChI1.03ODGACFGAGYOOJS-HDJSIYSDSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)C)c12
SMILESCACTVS3.385CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(C)C)c12
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(C)C

217705

PDB entries from 2024-03-27

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