C132H125Br4Cl8F3N28O16 — CID 158501328
[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium;tetrabromide (PubChem CID 158501328) has the molecular formula C132H125Br4Cl8F3N28O16 and a molecular weight of 3019.87 g/mol. Its IUPAC name is [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium;tetrabromide.
| Compound Name | [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium;tetrabromide |
|---|---|
| PubChem CID | 158501328 |
| Molecular Formula | C132H125Br4Cl8F3N28O16 |
| Molecular Weight | 3019.87 g/mol |
| Exact Mass | 3010.40 |
| IUPAC Name | [(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium;[(E)-5-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-[(2-ethyl-5-nitro-3H-pyrrol-4-yl)methyl]-dimethylazanium;tetrabromide |
| SMILES | CC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Cc2cc3c(Nc4ccc(OCc5cccc(Cl)c5)c(Cl)c4)ncnc3cn2)C1.CCC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Cc2cc3c(Nc4ccc(OCc5cccc(Cl)c5)c(Cl)c4)ncnc3cn2)C1.C[N+](C)(C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=C(C(F)(F)F)C1.C[N+](C)(C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=CC1.[Br-].[Br-].[Br-].[Br-] |
| InChI | InChI=1S/C34H34Cl2N7O4.C33H29Cl2F3N7O4.C33H32Cl2N7O4.C32H30Cl2N7O4.4BrH/c1-4-25-14-23(34(41-25)42(45)46)19-43(2,3)12-6-9-28(44)15-27-16-29-31(18-37-27)38-21-39-33(29)40-26-10-11-32(30(36)17-26)47-20-22-7-5-8-24(35)13-22;1-45(2,17-21-12-30(33(36,37)38)43-32(21)44(47)48)10-4-7-25(46)13-24-14-26-28(16-39-24)40-19-41-31(26)42-23-8-9-29(27(35)15-23)49-18-20-5-3-6-22(34)11-20;1-21-12-23(33(39-21)41(44)45)18-42(2,3)11-5-8-27(43)14-26-15-28-30(17-36-26)37-20-38-32(28)40-25-9-10-31(29(35)16-25)46-19-22-6-4-7-24(34)13-22;1-41(2,18-22-10-11-35-32(22)40(43)44)12-4-7-26(42)14-25-15-27-29(17-36-25)37-20-38-31(27)39-24-8-9-30(28(34)16-24)45-19-21-5-3-6-23(33)13-21;;;;/h5-11,13,16-18,21H,4,12,14-15,19-20H2,1-3H3,(H,38,39,40);3-9,11,14-16,19H,10,12-13,17-18H2,1-2H3,(H,40,41,42);4-10,13,15-17,20H,11-12,14,18-19H2,1-3H3,(H,37,38,40);3-9,11,13,15-17,20H,10,12,14,18-19H2,1-2H3,(H,37,38,39);4*1H/q4*+1;;;;/p-4/b9-6+;7-4+;8-5+;7-4+;;;; |
| InChIKey | QOTSLGOUJGRDDQ-CRNWUOAPSA-J |
| XLogP | 15.56 |
| TPSA | 530.00 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 191 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3019.87 |
| LogP ≤ 5 | 15.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|