C99H119Cl4IN22O7Si3 — CID 158784461
2-(5-chloro-2-methylphenyl)-5-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 158784461) has the molecular formula C99H119Cl4IN22O7Si3 and a molecular weight of 2082.16 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.
| Compound Name | 2-(5-chloro-2-methylphenyl)-5-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide |
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| PubChem CID | 158784461 |
| Molecular Formula | C99H119Cl4IN22O7Si3 |
| Molecular Weight | 2082.16 g/mol |
| Exact Mass | 2078.67 |
| IUPAC Name | 2-(5-chloro-2-methylphenyl)-5-[5-iodo-2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide |
| SMILES | CNc1ncc(C#Cc2ccc(N3CCN(C)CC3)cc2)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCC[Si](C)(C)C)n1.CNc1ncc(I)c(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCC[Si](C)(C)C)n1.CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1.CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)n2COCC[Si](C)(C)C)n1 |
| InChI | InChI=1S/C36H44ClN7O2Si.C23H29ClIN5O2Si.C23H30ClN5O2Si.C17H16ClN5O/c1-25-7-12-28(37)21-30(25)34-31(35(38)45)22-32(44(34)24-46-19-20-47(4,5)6)33-27(23-40-36(39-2)41-33)11-8-26-9-13-29(14-10-26)43-17-15-42(3)16-18-43;1-14-6-7-15(24)10-16(14)21-17(22(26)31)11-19(20-18(25)12-28-23(27-2)29-20)30(21)13-32-8-9-33(3,4)5;1-15-6-7-16(24)12-17(15)21-18(22(25)30)13-20(19-8-9-27-23(26-2)28-19)29(21)14-31-10-11-32(3,4)5;1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h7,9-10,12-14,21-23H,15-20,24H2,1-6H3,(H2,38,45)(H,39,40,41);6-7,10-12H,8-9,13H2,1-5H3,(H2,26,31)(H,27,28,29);6-9,12-13H,10-11,14H2,1-5H3,(H2,25,30)(H,26,27,28);3-8,22H,1-2H3,(H2,19,24)(H,20,21,23) |
| InChIKey | IRMQJMXYWOWZKK-UHFFFAOYSA-N |
| XLogP | 20.08 |
| TPSA | 388.35 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2082.16 |
| LogP ≤ 5 | 20.08 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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