C142H181Cl15FN35O18 — CID 157245852
2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;3-chloro-N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]propanamide;3-chloropropanoyl chloride;2-[4,5-dichloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;dichloromethane;methane;methanol (PubChem CID 157245852) has the molecular formula C142H181Cl15FN35O18 and a molecular weight of 3217.03 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;3-chloro-N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]propanamide;3-chloropropanoyl chloride;2-[4,5-dichloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;dichloromethane;methane;methanol.
| Compound Name | 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;3-chloro-N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]propanamide;3-chloropropanoyl chloride;2-[4,5-dichloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;dichloromethane;methane;methanol |
|---|---|
| PubChem CID | 157245852 |
| Molecular Formula | C142H181Cl15FN35O18 |
| Molecular Weight | 3217.03 g/mol |
| Exact Mass | 3207.96 |
| IUPAC Name | 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4,5-dichlorophenyl]propan-2-ol;1-[(2R)-azetidin-2-yl]-N,N-dimethylmethanamine;3-chloro-N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]propanamide;3-chloropropanoyl chloride;2-[4,5-dichloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol;2-[4,5-dichloro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[4,5-dichloro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide;dichloromethane;methane;methanol |
| SMILES | C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(Cl)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H]1CN(C)C.CN(C)C[C@H]1CCN1.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c(N)cc1Nc1nccc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.COc1cc(N2CC[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(Cl)cc2C(C)(C)O)n1.ClCCl.O=C(Cl)CCCl |
| InChI | InChI=1S/C29H36Cl3N7O3.C29H35Cl2N7O3.C26H31Cl2N7O4.C26H33Cl2N7O2.C20H18Cl2FN5O4.C6H14N2.C3H4Cl2O.CH2Cl2.CH4O.CH4/c1-29(2,41)18-12-19(31)20(32)13-21(18)34-26-7-10-33-28(37-26)36-23-14-22(35-27(40)6-9-30)24(15-25(23)42-5)39-11-8-17(39)16-38(3)4;1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(38)16-37(4)5)35-28-32-10-8-26(36-28)33-21-13-20(31)19(30)12-18(21)29(2,3)40;1-26(2,36)16-10-17(27)18(28)11-19(16)30-24-6-8-29-25(32-24)31-20-12-22(35(37)38)21(13-23(20)39-5)34-9-7-15(34)14-33(3)4;1-26(2,36)16-10-17(27)18(28)11-20(16)31-24-6-8-30-25(33-24)32-21-12-19(29)22(13-23(21)37-5)35-9-7-15(35)14-34(3)4;1-20(2,29)10-6-11(21)12(22)7-14(10)25-18-4-5-24-19(27-18)26-15-9-16(28(30)31)13(23)8-17(15)32-3;1-8(2)5-6-3-4-7-6;4-2-1-3(5)6;2-1-3;1-2;/h7,10,12-15,17,41H,6,8-9,11,16H2,1-5H3,(H,35,40)(H2,33,34,36,37);7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36);6,8,10-13,15,36H,7,9,14H2,1-5H3,(H2,29,30,31,32);6,8,10-13,15,36H,7,9,14,29H2,1-5H3,(H2,30,31,32,33);4-9,29H,1-3H3,(H2,24,25,26,27);6-7H,3-5H2,1-2H3;1-2H2;1H2;2H,1H3;1H4/t2*17-;2*15-;;6-;;;;/m1111.1..../s1 |
| InChIKey | AVTGQMNSSSLVFJ-ZDERJKNCSA-N |
| XLogP | 31.28 |
| TPSA | 645.49 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3217.03 |
| LogP ≤ 5 | 31.28 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
|---|