A1AJC
Summary
| Name: | (5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide |
| Formula: | C46 H56 F N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 801.994 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N},~{N}-diethyl-2-fluoranyl-5-[2-[[1-[2-(methylamino)-2-oxidanylidene-ethyl]cyclohexyl]methylamino]-6-[methyl-[1-(2-methyl-1-phenyl-benzimidazol-5-yl)carbonylpiperidin-4-yl]amino]pyrimidin-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc2n(c3ccccc3)c(C)nc2c1)N1CCC(CC1)N(C)c1cc(nc(NCC2(CC(=O)NC)CCCCC2)n1)c1ccc(F)c(c1)C(=O)N(CC)CC |
| InChI | InChI | 1.06 | InChI=1S/C46H56FN9O3/c1-6-54(7-2)44(59)36-26-32(16-18-37(36)47)38-28-41(52-45(51-38)49-30-46(29-42(57)48-4)22-12-9-13-23-46)53(5)34-20-24-55(25-21-34)43(58)33-17-19-40-39(27-33)50-31(3)56(40)35-14-10-8-11-15-35/h8,10-11,14-19,26-28,34H,6-7,9,12-13,20-25,29-30H2,1-5H3,(H,48,57)(H,49,51,52) |
| InChIKey | InChI | 1.06 | HMDXTOLTWKZGHP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(NCC3(CCCCC3)CC(=O)NC)n2)N(C)C4CCN(CC4)C(=O)c5ccc6n(c(C)nc6c5)c7ccccc7 |
| SMILES | CACTVS | 3.385 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(NCC3(CCCCC3)CC(=O)NC)n2)N(C)C4CCN(CC4)C(=O)c5ccc6n(c(C)nc6c5)c7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(n2)NCC3(CCCCC3)CC(=O)NC)N(C)C4CCN(CC4)C(=O)c5ccc6c(c5)nc(n6c7ccccc7)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(n2)NCC3(CCCCC3)CC(=O)NC)N(C)C4CCN(CC4)C(=O)c5ccc6c(c5)nc(n6c7ccccc7)C |
