C161H189ClF9N35O34 — CID 163700010
4-[2-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione;4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 163700010) has the molecular formula C161H189ClF9N35O34 and a molecular weight of 3364.93 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione;4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
| Compound Name | 4-[2-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione;4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione |
|---|---|
| PubChem CID | 163700010 |
| Molecular Formula | C161H189ClF9N35O34 |
| Molecular Weight | 3364.93 g/mol |
| Exact Mass | 3362.37 |
| IUPAC Name | 4-[2-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione;4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione |
| SMILES | C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCN(C(=O)c5ccc(Nc6ncc(C(F)(F)F)c(NC)n6)c(OC)c5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCN4CCN(C(=O)c5ccc(Nc6ncc(Cl)c(NC)n6)c(OC)c5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)N4CCN(C(=O)c5ccc(Nc6ncc(C(F)(F)F)c(NC)n6)c(OC)c5)CC4)c3C2=O)C(=O)N1.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F |
| InChI | InChI=1S/C42H50F3N9O11.C41H47F3N8O7.C39H48ClN9O8.C39H44F3N9O8/c1-46-36-28(42(43,44)45)25-48-41(51-36)49-29-7-6-26(24-32(29)61-2)38(58)53-14-12-52(13-15-53)34(56)10-16-62-18-20-64-22-23-65-21-19-63-17-11-47-30-5-3-4-27-35(30)40(60)54(39(27)59)31-8-9-33(55)50-37(31)57;1-25-14-17-30(36(54)47-25)52-38(56)27-11-10-12-31(34(27)39(52)57)59-22-9-7-5-4-6-8-13-33(53)50-18-20-51(21-19-50)37(55)26-15-16-29(32(23-26)58-3)48-40-46-24-28(41(42,43)44)35(45-2)49-40;1-25-7-10-31(35(50)44-25)49-37(52)27-5-4-6-30(33(27)38(49)53)42-11-17-55-19-21-57-22-20-56-18-16-47-12-14-48(15-13-47)36(51)26-8-9-29(32(23-26)54-3)45-39-43-24-28(40)34(41-2)46-39;1-23-7-10-29(34(53)46-23)51-36(55)25-5-4-6-28(32(25)37(51)56)44-12-18-59-20-19-58-17-11-31(52)49-13-15-50(16-14-49)35(54)24-8-9-27(30(21-24)57-3)47-38-45-22-26(39(40,41)42)33(43-2)48-38/h3-7,24-25,31,47H,8-23H2,1-2H3,(H,50,55,57)(H2,46,48,49,51);10-12,15-16,23-24,30H,1,4-9,13-14,17-22H2,2-3H3,(H,47,54)(H2,45,46,48,49);4-6,8-9,23-24,31,42H,1,7,10-22H2,2-3H3,(H,44,50)(H2,41,43,45,46);4-6,8-9,21-22,29,44H,1,7,10-20H2,2-3H3,(H,46,53)(H2,43,45,47,48) |
| InChIKey | KAEVHSNIHAVHRG-UHFFFAOYSA-N |
| XLogP | 15.04 |
| TPSA | 793.07 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 240 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3364.93 |
| LogP ≤ 5 | 15.04 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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