C180H179ClF6N44O23 — CID 158511145
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-cyano-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158511145) has the molecular formula C180H179ClF6N44O23 and a molecular weight of 3476.14 g/mol. Its IUPAC name is N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-cyano-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-cyano-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 158511145 |
| Molecular Formula | C180H179ClF6N44O23 |
| Molecular Weight | 3476.14 g/mol |
| Exact Mass | 3473.38 |
| IUPAC Name | N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-cyano-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)cc1.C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)nc3)ncc2C(C)=O)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(C)(C)O)c3)ncc2F)c1 |
| InChI | InChI=1S/C25H25FN6O4.C23H24FN5O3.C23H22N6O3.C22H21ClFN5O3.2C22H22FN5O2.C22H22N6O4.C21H21FN6O2/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32;1-4-20(30)26-15-7-5-8-16(11-15)27-21-19(24)13-25-22(29-21)28-17-9-6-10-18(12-17)32-14-23(2,3)31;1-3-21(30)26-18-5-4-6-19(13-18)27-22-16(14-24)15-25-23(29-22)28-17-7-9-20(10-8-17)32-12-11-31-2;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-4-20(29)28(2)14-15-7-5-8-16(11-15)25-21-19(23)13-24-22(27-21)26-17-9-6-10-18(12-17)30-3;1-4-20(29)28(2)14-15-8-10-16(11-9-15)25-21-19(23)13-24-22(27-21)26-17-6-5-7-18(12-17)30-3;1-3-19(31)25-15-5-4-6-16(11-15)26-21-18(14(2)30)13-24-22(28-21)27-17-7-8-20(23-12-17)32-10-9-29;1-4-19(29)28(2)13-14-5-7-15(8-6-14)25-20-17(22)12-24-21(27-20)26-16-9-10-18(30-3)23-11-16/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);3-10,13,15H,1,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);2*4-13H,1,14H2,2-3H3,(H2,24,25,26,27);3-8,11-13,29H,1,9-10H2,2H3,(H,25,31)(H2,24,26,27,28);4-12H,1,13H2,2-3H3,(H2,24,25,26,27) |
| InChIKey | HLBKOKCLIFHMSK-UHFFFAOYSA-N |
| XLogP | 31.95 |
| TPSA | 834.09 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 254 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3476.14 |
| LogP ≤ 5 | 31.95 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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