A1EKR
Summary
| Name: | 4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide |
| Formula: | C22 H25 Cl N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 472.991 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26) |
| InChIKey | InChI | 1.06 | JXVORTVTLKOYIT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1 |
| SMILES | CACTVS | 3.385 | CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)Cc1cccc(c1)Nc2ncc(c(n2)c3cc(sc3)C(=O)NN4CCOCC4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)Cc1cccc(c1)Nc2ncc(c(n2)c3cc(sc3)C(=O)NN4CCOCC4)Cl |
