C163H164BrClF2N38O6 — CID 157316846
1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157316846) has the molecular formula C163H164BrClF2N38O6 and a molecular weight of 2904.72 g/mol. Its IUPAC name is 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
| Compound Name | 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one |
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| PubChem CID | 157316846 |
| Molecular Formula | C163H164BrClF2N38O6 |
| Molecular Weight | 2904.72 g/mol |
| Exact Mass | 2901.25 |
| IUPAC Name | 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one |
| SMILES | C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(Cl)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(C)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(Br)c23)c1.[C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCC(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12 |
| InChI | InChI=1S/C28H27N7O.C28H30N6O.C27H27ClN6O.2C27H27FN6O.C26H26BrN7O/c1-4-23(36)16-19-7-5-8-20(15-19)25-24-26(29-3)33-34-27(24)32-28(31-25)30-21-9-6-10-22(17-21)35-13-11-18(2)12-14-35;1-4-24(35)16-20-7-5-8-21(15-20)26-25-19(3)32-33-27(25)31-28(30-26)29-22-9-6-10-23(17-22)34-13-11-18(2)12-14-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h4-10,15,17-18H,1,11-14,16H2,2H3,(H2,30,31,32,33,34);4-10,15,17-18H,1,11-14,16H2,2-3H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32) |
| InChIKey | BDRRPUXMNIETQV-UHFFFAOYSA-N |
| XLogP | 32.85 |
| TPSA | 528.40 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2904.72 |
| LogP ≤ 5 | 32.85 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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