A1BWM
Summary
| Name: | 5-[(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3H)-one |
| Formula: | C29 H30 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 542.586 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-[(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3H)-one |
| OpenEye OEToolkits | 3.1.0.0 | 3,3-dimethyl-5-[[5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1~{S})-2-oxidanyl-1-phenyl-ethyl]amino]pyrimidin-2-yl]amino]-2-benzofuran-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(C)OC(=O)c2ccc(cc21)Nc1ncc(c2nc(no2)C2CCOCC2)c(NC(CO)c2ccccc2)n1 |
| InChI | InChI | 1.06 | InChI=1S/C29H30N6O5/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-33-24(35-40-26)18-10-12-38-13-11-18)25(34-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,34)/t23-/m1/s1 |
| InChIKey | InChI | 1.06 | CJEDRQLHKUFXRG-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12 |
| SMILES | CACTVS | 3.385 | CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nc(no5)C6CCOCC6)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nc(no5)C6CCOCC6)C |
