C119H138N24O10Si2 — CID 157081990
bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 157081990) has the molecular formula C119H138N24O10Si2 and a molecular weight of 2120.74 g/mol. Its IUPAC name is bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
| Compound Name | bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
|---|---|
| PubChem CID | 157081990 |
| Molecular Formula | C119H138N24O10Si2 |
| Molecular Weight | 2120.74 g/mol |
| Exact Mass | 2119.06 |
| IUPAC Name | bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
| SMILES | C=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1 |
| InChI | InChI=1S/C33H42N6O3Si.C32H40N6O3Si.2C27H28N6O2/c1-7-31(40)37(3)27-9-8-10-28(21-27)42-33-29-22-30(25-11-13-26(14-12-25)38-17-15-36(2)16-18-38)39(32(29)34-23-35-33)24-41-19-20-43(4,5)6;1-6-30(39)35-25-8-7-9-27(20-25)41-32-28-21-29(24-10-12-26(13-11-24)37-16-14-36(2)15-17-37)38(31(28)33-22-34-32)23-40-18-19-42(3,4)5;2*1-4-25(34)32(3)21-6-5-7-22(16-21)35-27-23-17-24(30-26(23)28-18-29-27)19-8-10-20(11-9-19)33-14-12-31(2)13-15-33/h7-14,21-23H,1,15-20,24H2,2-6H3;6-13,20-22H,1,14-19,23H2,2-5H3,(H,35,39);2*4-11,16-18H,1,12-15H2,2-3H3,(H,28,29,30) |
| InChIKey | ADQQBJGRUVHGGN-UHFFFAOYSA-N |
| XLogP | 20.82 |
| TPSA | 315.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2120.74 |
| LogP ≤ 5 | 20.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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