G5D
Summary
| Name: | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide |
| Formula: | C21 H23 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 405.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide |
| OpenEye OEToolkits | 2.0.6 | 4-[[4-[(1~{S},4~{S})-5-(2-cyanoethanoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]amino]-~{N}-ethyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N4(c1nc(ncc1)Nc2ccc(cc2)C(=O)NCC)C3CN(C(C3)C4)C(CC#N)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | YUJXKTRZTBIDCL-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1ccc(Nc2nccc(n2)N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)cc1 |
| SMILES | CACTVS | 3.385 | CCNC(=O)c1ccc(Nc2nccc(n2)N3C[CH]4C[CH]3CN4C(=O)CC#N)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCNC(=O)c1ccc(cc1)Nc2nccc(n2)N3C[C@@H]4C[C@H]3CN4C(=O)CC#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCNC(=O)c1ccc(cc1)Nc2nccc(n2)N3CC4CC3CN4C(=O)CC#N |
