N7W
Summary
| Name: | ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide |
| Formula: | C31 H32 Cl N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 586.084 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H32ClN7O3/c1-4-28(40)38-25-15-20(8-10-27(25)41-14-13-39(2)3)23-17-34-30-29(23)31(36-19-35-30)37-21-9-11-26(24(32)16-21)42-18-22-7-5-6-12-33-22/h5-12,15-17,19H,4,13-14,18H2,1-3H3,(H,38,40)(H2,34,35,36,37) |
| InChIKey | InChI | 1.03 | WZMIGEKETGVQLI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5 |
