Q58
Summary
| Name: | DesF-3R/4076 |
| Synonyms: | 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide |
| Formula: | C26 H30 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 490.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | SSABYHFPMHHFLH-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5 |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO |
