C102H96Br3Cl5N24O8 — CID 161158057
5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 161158057) has the molecular formula C102H96Br3Cl5N24O8 and a molecular weight of 2203.03 g/mol. Its IUPAC name is 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate.
| Compound Name | 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate |
|---|---|
| PubChem CID | 161158057 |
| Molecular Formula | C102H96Br3Cl5N24O8 |
| Molecular Weight | 2203.03 g/mol |
| Exact Mass | 2196.38 |
| IUPAC Name | 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate |
| SMILES | CCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1CC.CCOC(=O)c1cc(-c2nc(N)ncc2Br)[nH]c1-c1cc(Cl)ccc1CC.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(=O)O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(N)=O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)cc1C(N)=O |
| InChI | InChI=1S/C30H30ClN7O.C19H18BrClN4O2.C19H19ClN4O2.C17H15BrClN5O.C17H14BrClN4O2/c1-3-20-8-9-22(31)16-24(20)28-25(29(32)39)17-26(35-28)27-21(18-34-30(33)36-27)7-4-19-5-10-23(11-6-19)38-14-12-37(2)13-15-38;1-3-10-5-6-11(21)7-12(10)16-13(18(26)27-4-2)8-15(24-16)17-14(20)9-23-19(22)25-17;1-3-11-5-6-12(20)9-13(11)17-14(18(25)26-4-2)10-16(23-17)15-7-8-22-19(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(20)25)6-13(23-14)15-12(18)7-22-17(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(24)25)6-13(22-14)15-12(18)7-21-17(20)23-15/h5-6,8-11,16-18,35H,3,12-15H2,1-2H3,(H2,32,39)(H2,33,34,36);5-9,24H,3-4H2,1-2H3,(H2,22,23,25);5-10,23H,3-4H2,1-2H3,(H2,21,22,24);3-7,23H,2H2,1H3,(H2,20,25)(H2,21,22,24);3-7,22H,2H2,1H3,(H,24,25)(H2,20,21,23) |
| InChIKey | UPOBZKVRANBGIS-UHFFFAOYSA-N |
| XLogP | 21.37 |
| TPSA | 520.51 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 142 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2203.03 |
| LogP ≤ 5 | 21.37 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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