C169H201Br4N35O40S4 — CID 164991312
2-[[5-bromo-2-[[1-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]-2,2-dimethylpropanoyl]amino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide (PubChem CID 164991312) has the molecular formula C169H201Br4N35O40S4 and a molecular weight of 3810.56 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]-2,2-dimethylpropanoyl]amino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide.
| Compound Name | 2-[[5-bromo-2-[[1-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]-2,2-dimethylpropanoyl]amino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide |
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| PubChem CID | 164991312 |
| Molecular Formula | C169H201Br4N35O40S4 |
| Molecular Weight | 3810.56 g/mol |
| Exact Mass | 3804.04 |
| IUPAC Name | 2-[[5-bromo-2-[[1-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl-ethylamino]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]-2,2-dimethylpropanoyl]amino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethylsulfonyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-methylbenzamide |
| SMILES | CCN(CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)CC1.Cc1cc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)ccc1S(=O)(=O)CCNCCOCCOCCOCCOCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1cc(S(=O)(=O)CCNCCOCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(Br)c(Nc2cccc(C)c2C(N)=O)n1.Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCNC(=O)C(C)(C)COCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Br)c1C(N)=O |
| InChI | InChI=1S/2C45H53BrN8O11S.C40H48BrN9O9S.C39H47BrN10O9S/c1-28-6-3-10-34(38(28)40(47)56)51-41-33(46)27-49-45(53-41)50-31-11-13-36(29(2)26-31)66(60,61)25-16-48-15-18-63-20-22-65-24-23-64-21-19-62-17-5-8-30-7-4-9-32-39(30)44(59)54(43(32)58)35-12-14-37(55)52-42(35)57;1-28-6-3-10-35(38(28)40(47)56)50-41-33(46)27-49-45(53-41)51-34-12-11-31(26-29(34)2)66(60,61)25-16-48-15-18-63-20-22-65-24-23-64-21-19-62-17-5-8-30-7-4-9-32-39(30)44(59)54(43(32)58)36-13-14-37(55)52-42(36)57;1-23-7-4-11-28(31(23)33(42)52)46-34-27(41)21-44-39(48-34)45-25-14-17-49(18-15-25)60(57,58)20-16-43-38(56)40(2,3)22-59-19-6-9-24-8-5-10-26-32(24)37(55)50(36(26)54)29-12-13-30(51)47-35(29)53;1-3-48(19-20-59-29-9-5-7-25-33(29)38(56)50(37(25)55)28-10-11-31(52)46-36(28)54)16-14-30(51)42-15-21-60(57,58)49-17-12-24(13-18-49)44-39-43-22-26(40)35(47-39)45-27-8-4-6-23(2)32(27)34(41)53/h3-4,6-7,9-11,13,26-27,35,48H,5,8,12,14-25H2,1-2H3,(H2,47,56)(H,52,55,57)(H2,49,50,51,53);3-4,6-7,9-12,26-27,36,48H,5,8,13-25H2,1-2H3,(H2,47,56)(H,52,55,57)(H2,49,50,51,53);4-5,7-8,10-11,21,25,29H,6,9,12-20,22H2,1-3H3,(H2,42,52)(H,43,56)(H,47,51,53)(H2,44,45,46,48);4-9,22,24,28H,3,10-21H2,1-2H3,(H2,41,53)(H,42,51)(H,46,52,54)(H2,43,44,45,47) |
| InChIKey | GWWLIFVZQKXAEJ-UHFFFAOYSA-N |
| XLogP | 12.51 |
| TPSA | 1026.76 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 59 |
| Rotatable Bonds | 87 |
| Heavy Atoms | 252 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3810.56 |
| LogP ≤ 5 | 12.51 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 59 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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