C168H220ClFN40O23S3 — CID 165043511
2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[2-[5-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]acetamide;2-[5-[[2-[[4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 165043511) has the molecular formula C168H220ClFN40O23S3 and a molecular weight of 3318.52 g/mol. Its IUPAC name is 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[2-[5-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]acetamide;2-[5-[[2-[[4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.
| Compound Name | 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[2-[5-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]acetamide;2-[5-[[2-[[4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide |
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| PubChem CID | 165043511 |
| Molecular Formula | C168H220ClFN40O23S3 |
| Molecular Weight | 3318.52 g/mol |
| Exact Mass | 3315.61 |
| IUPAC Name | 2-[5-[[2-[[4-[[5-chloro-4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[2-[5-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]acetamide;2-[5-[[2-[[4-[[4-[2-(cyclopropylmethyl)-1-methylpyrrol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide |
| SMILES | Cc1cnc(NC2CCC(NCC(=O)CCCOCCOCC(=O)NCc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nc1-c1cnn(C)c1CC1CC1.Cn1ccc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.Cn1ccc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1 |
| InChI | InChI=1S/C49H61N9O8.C40H53ClN10O5S.C40H53FN10O5S.C39H53N11O5S/c1-31-24-52-49(56-46(31)39-27-53-57(2)42(39)23-32-8-9-32)54-36-16-14-35(15-17-36)50-26-37(59)5-4-20-64-21-22-65-30-45(61)51-25-33-10-12-34(13-11-33)29-66-43-7-3-6-38-40(43)28-58(48(38)63)41-18-19-44(60)55-47(41)62;2*1-50-16-13-29(32(50)17-24-5-6-24)36-30(41)20-46-40(49-36)47-27-9-7-26(8-10-27)44-22-35(54)43-15-4-2-3-14-42-21-34(53)45-19-28-18-25-23-51(39(56)37(25)57-28)31-11-12-33(52)48-38(31)55;1-23-17-44-39(48-35(23)29-19-45-49(2)31(29)15-24-5-6-24)46-27-9-7-26(8-10-27)42-21-34(53)41-14-4-3-13-40-20-33(52)43-18-28-16-25-22-50(38(55)36(25)56-28)30-11-12-32(51)47-37(30)54/h3,6-7,10-13,24,27,32,35-36,41,50H,4-5,8-9,14-23,25-26,28-30H2,1-2H3,(H,51,61)(H,52,54,56)(H,55,60,62);2*13,16,18,20,24,26-27,31,42,44H,2-12,14-15,17,19,21-23H2,1H3,(H,43,54)(H,45,53)(H,46,47,49)(H,48,52,55);16-17,19,24,26-27,30,40,42H,3-15,18,20-22H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54) |
| InChIKey | ONDOIZKDKOHPAU-UHFFFAOYSA-N |
| XLogP | 12.88 |
| TPSA | 795.33 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 236 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3318.52 |
| LogP ≤ 5 | 12.88 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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