C121H143F5N42O12S — CID 158628741
2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine (PubChem CID 158628741) has the molecular formula C121H143F5N42O12S and a molecular weight of 2504.81 g/mol. Its IUPAC name is 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine.
| Compound Name | 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine |
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| PubChem CID | 158628741 |
| Molecular Formula | C121H143F5N42O12S |
| Molecular Weight | 2504.81 g/mol |
| Exact Mass | 2503.15 |
| IUPAC Name | 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine |
| SMILES | C#CC(Oc1c(F)c(F)cc(F)c1F)c1ccc(COc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=C(C(=O)N(C)C)C(O)c1ccc(COc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=C(Cn1cccn1)C(=O)N1CC2CC1CC2Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.C=Cc1nccn1CC#CCOc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OCC#CCCC(=O)c3cnc(F)s3)n2)n[nH]1 |
| InChI | InChI=1S/C27H25F4N7O3.C26H34N10O2.C24H32N8O4.C22H25FN8O2S.C22H27N9O/c1-4-19(41-26-24(30)17(28)12-18(29)25(26)31)20-6-5-16(40-20)14-39-27-33-21(32-22-11-15(2)35-36-22)13-23(34-27)38-9-7-37(3)8-10-38;1-17(15-35-6-4-5-27-35)25(37)36-16-19-12-20(36)13-21(19)38-26-29-22(28-23-11-18(2)31-32-23)14-24(30-26)34-9-7-33(3)8-10-34;1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)35-14-17-6-7-18(36-17)22(33)16(2)23(34)30(3)4;1-15-12-19(29-28-15)25-18-13-20(31-9-7-30(2)8-10-31)27-22(26-18)33-11-5-3-4-6-16(32)17-14-24-21(23)34-17;1-4-20-23-7-9-30(20)8-5-6-14-32-22-25-18(24-19-15-17(2)27-28-19)16-21(26-22)31-12-10-29(3)11-13-31/h1,5-6,11-13,19H,7-10,14H2,2-3H3,(H2,32,33,34,35,36);4-6,11,14,19-21H,1,7-10,12-13,15-16H2,2-3H3,(H2,28,29,30,31,32);6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29);12-14H,4,6-11H2,1-2H3,(H2,25,26,27,28,29);4,7,9,15-16H,1,8,10-14H2,2-3H3,(H2,24,25,26,27,28) |
| InChIKey | HYXRNRYSZXVWDS-UHFFFAOYSA-N |
| XLogP | 12.73 |
| TPSA | 572.96 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2504.81 |
| LogP ≤ 5 | 12.73 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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