C150H171N37O26 — CID 157198176
(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide;(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoic acid;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;(2,5-dioxopyrrolidin-1-yl) (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoate;1-hydroxypyrrolidine-2,5-dione (PubChem CID 157198176) has the molecular formula C150H171N37O26 and a molecular weight of 2908.25 g/mol. Its IUPAC name is (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide;(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoic acid;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;(2,5-dioxopyrrolidin-1-yl) (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoate;1-hydroxypyrrolidine-2,5-dione.
| Compound Name | (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide;(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoic acid;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;(2,5-dioxopyrrolidin-1-yl) (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoate;1-hydroxypyrrolidine-2,5-dione |
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| PubChem CID | 157198176 |
| Molecular Formula | C150H171N37O26 |
| Molecular Weight | 2908.25 g/mol |
| Exact Mass | 2906.32 |
| IUPAC Name | (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide;(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoic acid;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;(2,5-dioxopyrrolidin-1-yl) (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoate;1-hydroxypyrrolidine-2,5-dione |
| SMILES | C=CC(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)/C=C/C(=O)Nc4cc(Nc5nccc(-c6cn(C)c7ccccc67)n5)c(OC)cc4N(C)CCN(C)C)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)/C=C/C(=O)O)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)/C=C/C(=O)ON4C(=O)CCC4=O)cc3)c2n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.O=C1CCC(=O)N1O |
| InChI | InChI=1S/C46H52N12O6.C29H34N6O2.C25H31N7O.C25H26N6O8.C21H23N5O6.C4H5NO3/c1-55(2)21-22-56(3)38-26-39(63-6)36(51-44-48-20-19-34(50-44)33-28-57(4)37-10-8-7-9-32(33)37)25-35(38)49-40(60)18-17-31(59)16-15-29-11-13-30(14-12-29)27-58-43-41(52-46(58)61)42(47)53-45(54-43)64-24-23-62-5;1-7-29(36)32-24-16-20(27(37-6)18-26(24)34(4)15-14-33(2)3)17-28-30-13-12-23(31-28)22-19-35(5)25-11-9-8-10-21(22)25;1-30(2)12-13-31(3)23-15-24(33-5)21(14-19(23)26)29-25-27-11-10-20(28-25)18-16-32(4)22-9-7-6-8-17(18)22;1-37-12-13-38-24-28-22(26)21-23(29-24)30(25(36)27-21)14-16-4-2-15(3-5-16)6-7-17(32)8-11-20(35)39-31-18(33)9-10-19(31)34;1-31-10-11-32-20-24-18(22)17-19(25-20)26(21(30)23-17)12-14-4-2-13(3-5-14)6-7-15(27)8-9-16(28)29;6-3-1-2-4(7)5(3)8/h7-14,17-20,25-26,28H,15-16,21-24,27H2,1-6H3,(H,49,60)(H,52,61)(H2,47,53,54)(H,48,50,51);7-13,16,18-19H,1,14-15,17H2,2-6H3,(H,32,36);6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29);2-5,8,11H,6-7,9-10,12-14H2,1H3,(H,27,36)(H2,26,28,29);2-5,8-9H,6-7,10-12H2,1H3,(H,23,30)(H,28,29)(H2,22,24,25);8H,1-2H2/b18-17+;;;11-8+;9-8+; |
| InChIKey | AQMISIQXUZHJDA-RVIGQCQJSA-N |
| XLogP | 14.38 |
| TPSA | 781.49 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 213 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2908.25 |
| LogP ≤ 5 | 14.38 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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