X5G
Summary
| Name: | 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol |
| Formula: | C27 H36 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 476.614 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol |
| OpenEye OEToolkits | 1.9.2 | 1-[[1-[2-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]-4-methyl-pyrrol-3-yl]methyl]azetidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(c4c(cc(Nc3nc(n1cc(c(c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30) |
| InChIKey | InChI | 1.03 | CXYOUSONGUCKEF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3 |
| SMILES | CACTVS | 3.385 | Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(c(c4)CN5CC(C5)O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(c(c4)CN5CC(C5)O)C |
