A1BX7
Summary
| Name: | (6M)-1-{2-[(5S,8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-imidazo[4,5-c]pyridin-6-yl}-6-(4-methoxypyridin-3-yl)-4-methyl-1H-pyrazolo[4,3-c]pyridine |
| Formula: | C32 H36 N10 O2 |
| Formal charge: | 0 |
| Formula weight: | 592.694 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6M)-1-{2-[(5S,8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-imidazo[4,5-c]pyridin-6-yl}-6-(4-methoxypyridin-3-yl)-4-methyl-1H-pyrazolo[4,3-c]pyridine |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},4~{R})-5-[2-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxypyridin-3-yl)-4-methyl-pyrazolo[4,3-c]pyridin-1-yl]-1-methyl-imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1ccncc1c1cc2c(cnn2c2nc(N3CC4CC3CO4)c3nc(N4CC5CCCN5CC4)n(C)c3c2)c(C)n1 |
| InChI | InChI | 1.06 | InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3 |
| InChIKey | InChI | 1.06 | WWLFWVFVYAPDGW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccncc1c2cc3n(ncc3c(C)n2)c4cc5n(C)c(nc5c(n4)N6C[C@H]7C[C@@H]6CO7)N8CCN9CCC[C@@H]9C8 |
| SMILES | CACTVS | 3.385 | COc1ccncc1c2cc3n(ncc3c(C)n2)c4cc5n(C)c(nc5c(n4)N6C[CH]7C[CH]6CO7)N8CCN9CCC[CH]9C8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2cnn(c2cc(n1)c3cnccc3OC)c4cc5c(c(n4)N6C[C@H]7C[C@@H]6CO7)nc(n5C)N8CCN9CCC[C@@H]9C8 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2cnn(c2cc(n1)c3cnccc3OC)c4cc5c(c(n4)N6CC7CC6CO7)nc(n5C)N8CCN9CCCC9C8 |
