UNW
Summary
| Name: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one |
| Synonyms: | ASTX029 |
| Formula: | C29 H30 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 532.033 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H30ClN5O3/c30-25-15-31-29(32-23-9-12-38-13-10-23)33-27(25)20-7-8-22-17-35(28(37)24(22)14-20)18-26(36)34-11-3-6-19-4-1-2-5-21(19)16-34/h1-2,4-5,7-8,14-15,23H,3,6,9-13,16-18H2,(H,31,32,33) |
| InChIKey | InChI | 1.03 | IGCMZDAOWJBAOH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCCc6ccccc6C5)C(=O)c4c3 |
| SMILES | CACTVS | 3.385 | Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCCc6ccccc6C5)C(=O)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCCN(C2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCCN(C2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl |
