A1H74
Summary
| Name: | 1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea |
| Formula: | C33 H33 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 587.674 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H33N9O2/c1-33(2,3)27-18-28(42(40-27)24-9-10-26-22(17-24)7-5-11-34-26)39-32(43)38-23-8-4-6-21(16-23)25-19-35-30-29(25)31(37-20-36-30)41-12-14-44-15-13-41/h4-11,16-20H,12-15H2,1-3H3,(H,35,36,37)(H2,38,39,43) |
| InChIKey | InChI | 1.06 | VZYRIZGYTGKYQV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6 |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7 |
