C164H227Cl2F2N37O19S3 — CID 161499346
2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;1-[9-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]nonyl]-3-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]urea;3-[7-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea;methane (PubChem CID 161499346) has the molecular formula C164H227Cl2F2N37O19S3 and a molecular weight of 3225.96 g/mol. Its IUPAC name is 2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;1-[9-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]nonyl]-3-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]urea;3-[7-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea;methane.
| Compound Name | 2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;1-[9-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]nonyl]-3-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]urea;3-[7-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea;methane |
|---|---|
| PubChem CID | 161499346 |
| Molecular Formula | C164H227Cl2F2N37O19S3 |
| Molecular Weight | 3225.96 g/mol |
| Exact Mass | 3222.64 |
| IUPAC Name | 2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;1-[9-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]nonyl]-3-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxothieno[3,4-d]pyrimidin-7-yl]methyl]urea;3-[7-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea;methane |
| SMILES | C.C.C.Cc1nc2c(CNC(=O)NCCCCCCCCCC3CCC(Nc4ncc(Cl)c(-c5cnn(C)c5CC5CC5)n4)CC3)scc2c(=O)n1C1CCC(=O)CC1=O.Cn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ccc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1 |
| InChI | InChI=1S/C43H57FN8O7.C42H56ClN9O4S.C39H53FN10O4S.C37H49ClN10O4S.3CH4/c1-51-38(24-28-7-8-28)33(26-47-51)41-35(44)13-15-39(49-41)48-30-11-9-29(10-12-30)46-25-31(53)4-3-18-57-20-22-59-23-21-58-19-17-45-36-6-2-5-32-34(36)27-52(43(32)56)37-14-16-40(54)50-42(37)55;1-26-48-39-32(40(55)52(26)34-18-17-30(53)21-36(34)54)25-57-37(39)24-46-42(56)44-19-9-7-5-3-4-6-8-10-27-13-15-29(16-14-27)49-41-45-23-33(43)38(50-41)31-22-47-51(2)35(31)20-28-11-12-28;1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52;1-47-30(15-22-5-6-22)27(18-43-47)33-28(38)19-42-37(46-33)44-25-9-7-24(8-10-25)40-14-4-2-3-13-39-20-32(50)41-17-26-16-23-21-48(36(52)34(23)53-26)29-11-12-31(49)45-35(29)51;;;/h2,5-6,13,15,26,28-30,37,45-46H,3-4,7-12,14,16-25,27H2,1H3,(H,48,49)(H,50,54,55);22-23,25,27-29,34H,3-21,24H2,1-2H3,(H2,44,46,56)(H,45,49,50);19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52);16,18-19,22,24-25,29,39-40H,2-15,17,20-21H2,1H3,(H,41,50)(H,42,44,46)(H,45,49,51);3*1H4 |
| InChIKey | WGQAAKLVBMYYGK-UHFFFAOYSA-N |
| XLogP | 22.72 |
| TPSA | 694.37 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 227 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3225.96 |
| LogP ≤ 5 | 22.72 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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