C249H245F21N90O11 — CID 172917200
5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-(5-methyl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-pyridin-3-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(5-methylpyrazolidin-1-yl)phenol;4-methyl-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-6-pyridin-3-ylpyrimidin-2-amine (PubChem CID 172917200) has the molecular formula C249H245F21N90O11 and a molecular weight of 5073.28 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-(5-methyl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-pyridin-3-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(5-methylpyrazolidin-1-yl)phenol;4-methyl-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-6-pyridin-3-ylpyrimidin-2-amine.
| Compound Name | 5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-(5-methyl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-pyridin-3-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(5-methylpyrazolidin-1-yl)phenol;4-methyl-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-6-pyridin-3-ylpyrimidin-2-amine |
|---|---|
| PubChem CID | 172917200 |
| Molecular Formula | C249H245F21N90O11 |
| Molecular Weight | 5073.28 g/mol |
| Exact Mass | 5070.10 |
| IUPAC Name | 5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-(5-methyl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-pyridin-3-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-(5-methylpyrazolidin-1-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol;3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(5-methylpyrazolidin-1-yl)phenol;4-methyl-N-[(E)-[5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-6-pyridin-3-ylpyrimidin-2-amine |
| SMILES | CC1CCN(c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)N1.CC1CCNN1c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.CC1CCNN1c1cccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.CC1CNN(c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)C1.Cc1cn(-c2cc(Nc3ccc(/C=N/Nc4nc(C)cc(-c5cccnc5)n4)nc3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(Nc3ccc(/C=N/Nc4ncc(F)c(-c5cccnc5)n4)nc3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)cn1.Cc1cn(-c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)cn1.Cc1cncc(-c2nc(N/N=C/c3ccc(Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cn3)ncc2F)c1 |
| InChI | InChI=1S/C27H21F4N9.C27H22F3N9.C26H19F4N9.C25H23F4N9O.C24H24FN9O2.3C24H28FN9O2.C24H24FN9O.C24H28FN9O/c1-16-5-18(10-32-9-16)25-24(28)13-34-26(38-25)39-36-12-20-3-4-21(11-33-20)37-22-6-19(27(29,30)31)7-23(8-22)40-14-17(2)35-15-40;1-17-8-25(19-4-3-7-31-12-19)37-26(35-17)38-34-14-21-5-6-22(13-32-21)36-23-9-20(27(28,29)30)10-24(11-23)39-15-18(2)33-16-39;1-16-14-39(15-34-16)22-8-18(26(28,29)30)7-21(9-22)36-20-5-4-19(32-11-20)12-35-38-25-33-13-23(27)24(37-25)17-3-2-6-31-10-17;1-16-14-38(15-32-16)21-9-17(25(27,28)29)8-20(10-21)34-19-3-2-18(30-11-19)12-33-36-24-31-13-22(26)23(35-24)37-4-6-39-7-5-37;1-16-14-34(15-28-16)20-8-19(9-21(35)10-20)30-18-3-2-17(26-11-18)12-29-32-24-27-13-22(25)23(31-24)33-4-6-36-7-5-33;1-16-11-29-34(15-16)20-8-19(9-21(35)10-20)30-18-3-2-17(26-12-18)13-28-32-24-27-14-22(25)23(31-24)33-4-6-36-7-5-33;1-16-4-5-34(32-16)20-10-19(11-21(35)12-20)29-18-3-2-17(26-13-18)14-28-31-24-27-15-22(25)23(30-24)33-6-8-36-9-7-33;1-16-4-5-29-34(16)20-10-19(11-21(35)12-20)30-18-3-2-17(26-13-18)14-28-32-24-27-15-22(25)23(31-24)33-6-8-36-9-7-33;1-17-15-34(16-28-17)21-4-2-3-18(11-21)30-20-6-5-19(26-12-20)13-29-32-24-27-14-22(25)23(31-24)33-7-9-35-10-8-33;1-17-7-8-29-34(17)21-4-2-3-18(13-21)30-20-6-5-19(26-14-20)15-28-32-24-27-16-22(25)23(31-24)33-9-11-35-12-10-33/h3-15,37H,1-2H3,(H,34,38,39);3-16,36H,1-2H3,(H,35,37,38);2-15,36H,1H3,(H,33,37,38);2-3,8-15,34H,4-7H2,1H3,(H,31,35,36);2-3,8-15,30,35H,4-7H2,1H3,(H,27,31,32);2-3,8-10,12-14,16,29-30,35H,4-7,11,15H2,1H3,(H,27,31,32);2-3,10-16,29,32,35H,4-9H2,1H3,(H,27,30,31);2-3,10-16,29-30,35H,4-9H2,1H3,(H,27,31,32);2-6,11-16,30H,7-10H2,1H3,(H,27,31,32);2-6,13-17,29-30H,7-12H2,1H3,(H,27,31,32)/b36-12+;34-14+;35-12+;33-12+;29-12+;28-13+;2*28-14+;29-13+;28-15+ |
| InChIKey | PJOGLZAARUVKQE-YEPXJXAWSA-N |
| XLogP | 40.66 |
| TPSA | 1125.78 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 101 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 371 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5073.28 |
| LogP ≤ 5 | 40.66 |
| H-Bond Donors ≤ 5 | 28 |
| H-Bond Acceptors ≤ 10 | 101 |