C99H87ClF10N36O4 — CID 172966909
N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172966909) has the molecular formula C99H87ClF10N36O4 and a molecular weight of 2070.47 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
| Compound Name | N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
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| PubChem CID | 172966909 |
| Molecular Formula | C99H87ClF10N36O4 |
| Molecular Weight | 2070.47 g/mol |
| Exact Mass | 2068.72 |
| IUPAC Name | N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
| SMILES | Cc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccncn4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ncccn4)cc3)cn2)nc1N1CCOCC1 |
| InChI | InChI=1S/C25H23ClFN9O.2C25H21F4N9O.C24H22FN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36;26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29;26-21-14-32-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-31-17)35-16-3-4-19(20(11-16)25(27,28)29)22-5-6-30-15-33-22;25-21-16-29-24(32-23(21)34-10-12-35-13-11-34)33-30-15-19-6-7-20(14-28-19)31-18-4-2-17(3-5-18)22-26-8-1-9-27-22/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35);1-4,9-15,35H,5-8H2,(H,33,36,37);1-6,11-15,35H,7-10H2,(H,32,36,37);1-9,14-16,31H,10-13H2,(H,29,32,33)/b32-13+;2*34-13+;30-15+ |
| InChIKey | CDHRXZGSSQJZKB-BLNVMPHXSA-N |
| XLogP | 16.98 |
| TPSA | 453.36 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2070.47 |
| LogP ≤ 5 | 16.98 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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