C103H87ClF13N29O9 — CID 157128297
N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157128297) has the molecular formula C103H87ClF13N29O9 and a molecular weight of 2157.45 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 157128297 |
| Molecular Formula | C103H87ClF13N29O9 |
| Molecular Weight | 2157.45 g/mol |
| Exact Mass | 2155.67 |
| IUPAC Name | N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
| SMILES | C/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1 |
| InChI | InChI=1S/C22H20F3N5O2.C21H18F3N5O2.C20H16ClF3N6O2.C20H17F3N6O2.C20H16FN7O/c1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14;1-2-18(29)24-13-4-3-5-14(8-13)25-19-16(21)11-22-20(27-19)26-15-7-6-12-10-23-28-17(12)9-15/h4-12H,1-3H3,(H2,27,28,29,30);3-12H,1-2H3,(H2,26,27,28,29);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27)/b;5-3+;;; |
| InChIKey | AITKEXJLVVORSW-ARUZQLKDSA-N |
| XLogP | 24.46 |
| TPSA | 487.80 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2157.45 |
| LogP ≤ 5 | 24.46 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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