6HF
Summary
| Name: | N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide |
| Synonyms: | CPT-1691 N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
| Formula: | C26 H27 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 469.538 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5 |
| InChI | InChI | 1.03 | InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31) |
| InChIKey | InChI | 1.03 | LPJIGUIJJBQRTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C |
