N82
Summary
| Name: | ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide |
| Formula: | C34 H33 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 603.67 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]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/C34H33N7O4/c1-4-29(42)39-27-17-22(11-14-28(27)45-16-15-40(2)3)26-18-35-31-30(26)32(37-20-36-31)38-23-12-9-21(10-13-23)19-41-33(43)24-7-5-6-8-25(24)34(41)44/h5-14,17-18,20H,4,15-16,19H2,1-3H3,(H,39,42)(H2,35,36,37,38) |
| InChIKey | InChI | 1.03 | AAWACOFFDRTXNP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(ncn3)Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(ncn3)Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O |
