LMY
Summary
Name: | ~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide |
Formula: | C32 H35 F3 N8 O S |
Formal charge: | 0 |
Formula weight: | 636.734 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)/t30-,31+ |
InChIKey | InChI | 1.03 | MBFYNGBMAACLAT-QRRGNZNSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1 |
SMILES | CACTVS | 3.385 | CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F |