A1APH
Summary
| Name: | 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide |
| Formula: | C24 H28 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 492.53 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-[1-[6-(3-methyl-3-oxidanyl-butoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cc(cn1)Nc1ncc(nc1C(N)=O)C1CN(C1)c1nc2ccc(cc2o1)OCCC(C)(C)O |
| InChI | InChI | 1.06 | InChI=1S/C24H28N8O4/c1-24(2,34)6-7-35-16-4-5-17-19(8-16)36-23(30-17)32-11-14(12-32)18-10-26-22(20(29-18)21(25)33)28-15-9-27-31(3)13-15/h4-5,8-10,13-14,34H,6-7,11-12H2,1-3H3,(H2,25,33)(H,26,28) |
| InChIKey | InChI | 1.06 | MALAUNPIQXEERD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)c4oc5cc(OCCC(C)(C)O)ccc5n4)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)c4oc5cc(OCCC(C)(C)O)ccc5n4)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CCOc1ccc2c(c1)oc(n2)N3CC(C3)c4cnc(c(n4)C(=O)N)Nc5cnn(c5)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CCOc1ccc2c(c1)oc(n2)N3CC(C3)c4cnc(c(n4)C(=O)N)Nc5cnn(c5)C)O |
