C87H83Cl2F13N28O5 — CID 172958402
N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172958402) has the molecular formula C87H83Cl2F13N28O5 and a molecular weight of 1918.69 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
| Compound Name | N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
|---|---|
| PubChem CID | 172958402 |
| Molecular Formula | C87H83Cl2F13N28O5 |
| Molecular Weight | 1918.69 g/mol |
| Exact Mass | 1916.63 |
| IUPAC Name | N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
| SMILES | CC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)ncc1F.COc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc(N2CCOCC2)c1F.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)c(CCl)n2)nc1N1CCOCC1 |
| InChI | InChI=1S/C22H20ClF4N7O.2C22H21F4N7O.C21H21ClFN7O2/c23-11-19-18(30-15-3-1-2-14(10-15)22(25,26)27)5-4-16(31-19)12-29-33-21-28-13-17(24)20(32-21)34-6-8-35-9-7-34;1-14-19(23)20(33-7-9-34-10-8-33)31-21(29-14)32-28-13-17-5-6-18(12-27-17)30-16-4-2-3-15(11-16)22(24,25)26;1-14-13-34-8-7-33(14)20-19(23)12-28-21(31-20)32-29-11-17-5-6-18(10-27-17)30-16-4-2-3-15(9-16)22(24,25)26;1-31-20-18(26-15-4-2-3-14(22)11-15)6-5-16(27-20)12-25-29-21-24-13-17(23)19(28-21)30-7-9-32-10-8-30/h1-5,10,12-13,30H,6-9,11H2,(H,28,32,33);2-6,11-13,30H,7-10H2,1H3,(H,29,31,32);2-6,9-12,14,30H,7-8,13H2,1H3,(H,28,31,32);2-6,11-13,26H,7-10H2,1H3,(H,24,28,29)/b29-12+;28-13+;29-11+;25-12+ |
| InChIKey | LFJPLYVOSRUCHV-YNTYSBQYSA-N |
| XLogP | 17.30 |
| TPSA | 359.47 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 135 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1918.69 |
| LogP ≤ 5 | 17.30 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|