V9T
Summary
| Name: | 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
| Formula: | C28 H38 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 506.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[(3~{S})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H38N6O3/c1-29-23-13-24(32-18-31-23)33-11-3-10-28(37,17-33)15-30-26(36)21-7-4-19(12-22(21)35)14-34-16-27(8-2-9-27)25(34)20-5-6-20/h4,7,12-13,18,20,25,35,37H,2-3,5-6,8-11,14-17H2,1H3,(H,30,36)(H,29,31,32)/t25-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | JWBZACHWPMPYIU-LBNVMWSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)cc3O)C2 |
| SMILES | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1cc(ncn1)N2CCC[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H]4C6CC6)CCC5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O)CN4CC5(C4C6CC6)CCC5)O |
