C106H96ClF17N32O5 — CID 172930564
N-[(Z)-[6-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172930564) has the molecular formula C106H96ClF17N32O5 and a molecular weight of 2256.57 g/mol. Its IUPAC name is N-[(Z)-[6-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
| Compound Name | N-[(Z)-[6-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| PubChem CID | 172930564 |
| Molecular Formula | C106H96ClF17N32O5 |
| Molecular Weight | 2256.57 g/mol |
| Exact Mass | 2254.77 |
| IUPAC Name | N-[(Z)-[6-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
| SMILES | Cc1cccc(Cl)c1-c1cccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)n1.Fc1cnc(N/N=C\c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)nc1N1CCOCC1.Fc1cnc(N/N=C\c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C\c2cccc(-c3cccc(C(F)(F)F)c3)n2)nc1N1CCOCC1.Fc1cnc(N/N=C\c2cccc(Nc3cccc(C(F)(F)F)c3)n2)nc1N1CCOCC1 |
| InChI | InChI=1S/C22H20F4N6O.C21H20ClFN6O.2C21H19F4N7O.C21H18F4N6O/c23-19-14-28-21(30-20(19)32-6-8-33-9-7-32)31-29-13-18-12-16(4-5-27-18)10-15-2-1-3-17(11-15)22(24,25)26;1-14-4-2-6-16(22)19(14)18-7-3-5-15(26-18)12-25-28-21-24-13-17(23)20(27-21)29-8-10-30-11-9-29;22-17-13-26-20(30-19(17)32-7-9-33-10-8-32)31-27-12-16-5-2-6-18(29-16)28-15-4-1-3-14(11-15)21(23,24)25;22-18-13-27-20(30-19(18)32-6-8-33-9-7-32)31-28-12-16-4-5-17(11-26-16)29-15-3-1-2-14(10-15)21(23,24)25;22-17-13-26-20(29-19(17)31-7-9-32-10-8-31)30-27-12-16-5-2-6-18(28-16)14-3-1-4-15(11-14)21(23,24)25/h1-5,11-14H,6-10H2,(H,28,30,31);2-7,12-13H,8-11H2,1H3,(H,24,27,28);1-6,11-13H,7-10H2,(H,28,29)(H,26,30,31);1-5,10-13,29H,6-9H2,(H,27,30,31);1-6,11-13H,7-10H2,(H,26,29,30)/b29-13-;25-12-;27-12-;28-12-;27-12- |
| InChIKey | URKUMPHIJIGXAV-JMXNYSPNSA-N |
| XLogP | 19.92 |
| TPSA | 401.71 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2256.57 |
| LogP ≤ 5 | 19.92 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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