C109H106Br2Cl3F6N25O5 — CID 161191521
(2-amino-5-bromo-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-chloro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone (PubChem CID 161191521) has the molecular formula C109H106Br2Cl3F6N25O5 and a molecular weight of 2226.37 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-chloro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone.
| Compound Name | (2-amino-5-bromo-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-chloro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone |
|---|---|
| PubChem CID | 161191521 |
| Molecular Formula | C109H106Br2Cl3F6N25O5 |
| Molecular Weight | 2226.37 g/mol |
| Exact Mass | 2221.61 |
| IUPAC Name | (2-amino-5-bromo-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-5-ethenyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-chloro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone |
| SMILES | C=Cc1cnc(N)c(C(=O)c2nc(N3CCNC(c4ccccc4)C3)ccc2C(F)(F)F)c1.C=Cc1cnc(N)c(C(=O)c2nc(N3CCNC(c4ccccc4)C3)ccc2Cl)c1.CC(C)C[C@H]1CN(c2ccc(Cl)c(C(=O)c3cccnc3N)n2)CCN1.Nc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F.Nc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1Cl |
| InChI | InChI=1S/C24H22F3N5O.C23H22ClN5O.C22H19BrF3N5O.C21H19BrClN5O.C19H24ClN5O/c1-2-15-12-17(23(28)30-13-15)22(33)21-18(24(25,26)27)8-9-20(31-21)32-11-10-29-19(14-32)16-6-4-3-5-7-16;1-2-15-12-17(23(25)27-13-15)22(30)21-18(24)8-9-20(28-21)29-11-10-26-19(14-29)16-6-4-3-5-7-16;23-14-10-15(21(27)29-11-14)20(32)19-16(22(24,25)26)6-7-18(30-19)31-9-8-28-17(12-31)13-4-2-1-3-5-13;22-14-10-15(21(24)26-11-14)20(29)19-16(23)6-7-18(27-19)28-9-8-25-17(12-28)13-4-2-1-3-5-13;1-12(2)10-13-11-25(9-8-22-13)16-6-5-15(20)17(24-16)18(26)14-4-3-7-23-19(14)21/h2-9,12-13,19,29H,1,10-11,14H2,(H2,28,30);2-9,12-13,19,26H,1,10-11,14H2,(H2,25,27);1-7,10-11,17,28H,8-9,12H2,(H2,27,29);1-7,10-11,17,25H,8-9,12H2,(H2,24,26);3-7,12-13,22H,8-11H2,1-2H3,(H2,21,23)/t;;;;13-/m....0/s1 |
| InChIKey | UTUAGDVCDBCAEE-GGVKEFNHSA-N |
| XLogP | 18.69 |
| TPSA | 420.70 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2226.37 |
| LogP ≤ 5 | 18.69 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |