XR4
Summary
| Name: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) |
| Formula: | C68 H88 Cl2 F2 N14 O13 S2 |
| Formal charge: | 0 |
| Formula weight: | 1482.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) |
| OpenEye OEToolkits | 2.0.7 | 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[1-[3-[2-[2-[2-[2-[3-[4-[[4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-phenyl]carbonylamino]piperidin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluoranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c6(C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c(cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O)ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C(C)(C)C)(=O)=O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82) |
| InChIKey | InChI | 1.03 | VLYMRIROHVATMC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8 |
| SMILES | CACTVS | 3.385 | Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O)N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)CCOCCOCCOCCOCCOCCC(=O)N5CCC(CC5)NC(=O)c6ccc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=O)C(C)(C)C)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)CCOCCOCCOCCOCCOCCC(=O)N5CCC(CC5)NC(=O)c6ccc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=O)C(C)(C)C)Cl)C |
