C104H95Cl2F7N28O7S — CID 172985388
3-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol;N-[(E)-[5-[3-chloro-4-(furan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl]phenol (PubChem CID 172985388) has the molecular formula C104H95Cl2F7N28O7S and a molecular weight of 2085.05 g/mol. Its IUPAC name is 3-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol;N-[(E)-[5-[3-chloro-4-(furan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl]phenol.
| Compound Name | 3-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol;N-[(E)-[5-[3-chloro-4-(furan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl]phenol |
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| PubChem CID | 172985388 |
| Molecular Formula | C104H95Cl2F7N28O7S |
| Molecular Weight | 2085.05 g/mol |
| Exact Mass | 2082.69 |
| IUPAC Name | 3-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol;N-[(E)-[5-[3-chloro-4-(furan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;3-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl]phenol |
| SMILES | Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1-c1cccs1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccco4)c(Cl)c3)cn2)nc1N1CCOCC1.Oc1cccc(Cc2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.Oc1cccc(Cc2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1 |
| InChI | InChI=1S/C28H25F4N7O2.C27H25ClFN7O2.C25H24FN7OS.C24H21ClFN7O2/c29-25-17-34-27(37-26(25)39-6-8-41-9-7-39)38-35-16-21-4-5-22(15-33-21)36-23-12-19(11-20(14-23)28(30,31)32)10-18-2-1-3-24(40)13-18;28-20-11-19(10-18-2-1-3-24(37)13-18)12-23(14-20)33-22-5-4-21(30-15-22)16-32-35-27-31-17-25(29)26(34-27)36-6-8-38-9-7-36;1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33;25-20-12-16(5-6-19(20)22-2-1-9-35-22)30-18-4-3-17(27-13-18)14-29-32-24-28-15-21(26)23(31-24)33-7-10-34-11-8-33/h1-5,11-17,36,40H,6-10H2,(H,34,37,38);1-5,11-17,33,37H,6-10H2,(H,31,34,35);2-7,12-16,30H,8-11H2,1H3,(H,28,31,32);1-6,9,12-15,30H,7-8,10-11H2,(H,28,31,32)/b35-16+;32-16+;29-15+;29-14+ |
| InChIKey | PQDAAUJSNGLSFR-DEYZBXLJSA-N |
| XLogP | 20.36 |
| TPSA | 403.84 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2085.05 |
| LogP ≤ 5 | 20.36 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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