C150H186Cl2F5N35O18Si4 — CID 158276279
4-(3-aminophenoxy)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;methanol;prop-2-enoyl chloride (PubChem CID 158276279) has the molecular formula C150H186Cl2F5N35O18Si4 and a molecular weight of 3045.60 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;methanol;prop-2-enoyl chloride.
| Compound Name | 4-(3-aminophenoxy)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;methanol;prop-2-enoyl chloride |
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| PubChem CID | 158276279 |
| Molecular Formula | C150H186Cl2F5N35O18Si4 |
| Molecular Weight | 3045.60 g/mol |
| Exact Mass | 3042.31 |
| IUPAC Name | 4-(3-aminophenoxy)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2-chloro-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;methanol;prop-2-enoyl chloride |
| SMILES | C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3CO)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3COCC[Si](C)(C)C)c1.CN1CCN(c2ccc(N)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(Oc4cccc(N)c4)c4ccn(COCC[Si](C)(C)C)c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COCC[Si](C)(C)C)c4n3)cc2F)CC1.CO.C[Si](C)(C)CCOCn1ccc2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21 |
| InChI | InChI=1S/C32H40FN7O3Si.C29H36FN7O4Si.C29H38FN7O2Si.C27H28FN7O3.C18H21ClN4O4Si.C11H16FN3.C3H3ClO.CH4O/c1-6-29(41)34-23-8-7-9-25(20-23)43-31-26-12-13-40(22-42-18-19-44(3,4)5)30(26)36-32(37-31)35-24-10-11-28(27(33)21-24)39-16-14-38(2)15-17-39;1-34-12-14-35(15-13-34)26-9-8-21(18-25(26)30)31-29-32-27-24(10-11-36(27)20-40-16-17-42(2,3)4)28(33-29)41-23-7-5-6-22(19-23)37(38)39;1-35-12-14-36(15-13-35)26-9-8-22(19-25(26)30)32-29-33-27-24(10-11-37(27)20-38-16-17-40(2,3)4)28(34-29)39-23-7-5-6-21(31)18-23;1-3-24(37)29-18-5-4-6-20(15-18)38-26-21-9-10-35(17-36)25(21)31-27(32-26)30-19-7-8-23(22(28)16-19)34-13-11-33(2)12-14-34;1-28(2,3)10-9-26-12-22-8-7-15-16(22)20-18(19)21-17(15)27-14-6-4-5-13(11-14)23(24)25;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;1-2-3(4)5;1-2/h6-13,20-21H,1,14-19,22H2,2-5H3,(H,34,41)(H,35,36,37);5-11,18-19H,12-17,20H2,1-4H3,(H,31,32,33);5-11,18-19H,12-17,20,31H2,1-4H3,(H,32,33,34);3-10,15-16,36H,1,11-14,17H2,2H3,(H,29,37)(H,30,31,32);4-8,11H,9-10,12H2,1-3H3;2-3,8H,4-7,13H2,1H3;2H,1H2;2H,1H3 |
| InChIKey | GJQKVBXYZNXXLK-UHFFFAOYSA-N |
| XLogP | 28.86 |
| TPSA | 571.19 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 214 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3045.60 |
| LogP ≤ 5 | 28.86 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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