C77H77BBr3Cl5N17O15+ — CID 162058864
1-[8-amino-5-(2-chloro-4-hydroxyphenyl)imidazo[1,2-a]pyridin-2-yl]-3-(2-amino-6-chloro-3-pyridinyl)propan-2-one;2-[8-amino-5-(2-chloro-4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]acetic acid;6-bromopyridine-2,3-diamine;(2-chloro-4-methoxyphenyl)boronic acid;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 4-chloro-3-oxobutanoate (PubChem CID 162058864) has the molecular formula C77H77BBr3Cl5N17O15+ and a molecular weight of 1908.36 g/mol. Its IUPAC name is 1-[8-amino-5-(2-chloro-4-hydroxyphenyl)imidazo[1,2-a]pyridin-2-yl]-3-(2-amino-6-chloro-3-pyridinyl)propan-2-one;2-[8-amino-5-(2-chloro-4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]acetic acid;6-bromopyridine-2,3-diamine;(2-chloro-4-methoxyphenyl)boronic acid;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 4-chloro-3-oxobutanoate.
| Compound Name | 1-[8-amino-5-(2-chloro-4-hydroxyphenyl)imidazo[1,2-a]pyridin-2-yl]-3-(2-amino-6-chloro-3-pyridinyl)propan-2-one;2-[8-amino-5-(2-chloro-4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]acetic acid;6-bromopyridine-2,3-diamine;(2-chloro-4-methoxyphenyl)boronic acid;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 4-chloro-3-oxobutanoate |
|---|---|
| PubChem CID | 162058864 |
| Molecular Formula | C77H77BBr3Cl5N17O15+ |
| Molecular Weight | 1908.36 g/mol |
| Exact Mass | 1902.19 |
| IUPAC Name | 1-[8-amino-5-(2-chloro-4-hydroxyphenyl)imidazo[1,2-a]pyridin-2-yl]-3-(2-amino-6-chloro-3-pyridinyl)propan-2-one;2-[8-amino-5-(2-chloro-4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]acetic acid;6-bromopyridine-2,3-diamine;(2-chloro-4-methoxyphenyl)boronic acid;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 2-(8-amino-5-bromoimidazo[1,2-a]pyridin-2-yl)acetate;ethyl 4-chloro-3-oxobutanoate |
| SMILES | CCOC(=O)CC(=O)CCl.CCOC(=O)Cc1cn2c(Br)ccc(N)c2n1.COc1ccc(-c2ccc(N)c3nc(CC(=O)O)cn23)c(Cl)c1.COc1ccc(B(O)O)c(Cl)c1.Nc1ccc(Br)nc1N.Nc1nc(Cl)ccc1CC(=O)Cc1cn2c(-c3ccc(O)cc3Cl)ccc(N)c2n1.[CH2+]COC(=O)Cc1cn2c(Br)ccc(N)c2n1 |
| InChI | InChI=1S/C21H17Cl2N5O2.C16H14ClN3O3.C11H12BrN3O2.C11H11BrN3O2.C7H8BClO3.C6H9ClO3.C5H6BrN3/c22-16-9-13(29)2-3-15(16)18-5-4-17(24)21-26-12(10-28(18)21)8-14(30)7-11-1-6-19(23)27-20(11)25;1-23-10-2-3-11(12(17)7-10)14-5-4-13(18)16-19-9(6-15(21)22)8-20(14)16;2*1-2-17-10(16)5-7-6-15-9(12)4-3-8(13)11(15)14-7;1-12-5-2-3-6(8(10)11)7(9)4-5;1-2-10-6(9)3-5(8)4-7;6-4-2-1-3(7)5(8)9-4/h1-6,9-10,29H,7-8,24H2,(H2,25,27);2-5,7-8H,6,18H2,1H3,(H,21,22);3-4,6H,2,5,13H2,1H3;3-4,6H,1-2,5,13H2;2-4,10-11H,1H3;2-4H2,1H3;1-2H,7H2,(H2,8,9)/q;;;+1;;; |
| InChIKey | YZOAESOQLJXJRH-UHFFFAOYSA-N |
| XLogP | 11.97 |
| TPSA | 506.61 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 118 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1908.36 |
| LogP ≤ 5 | 11.97 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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