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6ZZ

Summary
Name:7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Synonyms:Ribociclib
Formula:C23 H30 N8 O
Formal charge:0
Formula weight:434.537 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits2.0.57-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(nc2c(cn1)cc(C(N(C)C)=O)n2C3CCCC3)Nc4ncc(cc4)N5CCNCC5
InChIInChI1.03InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
InChIKeyInChI1.03RHXHGRAEPCAFML-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
SMILESCACTVS3.385CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
SMILES_CANONICALOpenEye OEToolkits2.0.5CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5
SMILESOpenEye OEToolkits2.0.5CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5

218500

PDB entries from 2024-04-17

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