633
Summary
| Name: | N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide |
| Synonyms: | Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
| Formula: | C26 H29 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 471.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31) |
| InChIKey | InChI | 1.03 | JZXKYJJXGSXWTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C |
