C120H123Br2ClF2N22O12S — CID 159285735
2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;methane;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (PubChem CID 159285735) has the molecular formula C120H123Br2ClF2N22O12S and a molecular weight of 2330.77 g/mol. Its IUPAC name is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;methane;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one.
| Compound Name | 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;methane;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one |
|---|---|
| PubChem CID | 159285735 |
| Molecular Formula | C120H123Br2ClF2N22O12S |
| Molecular Weight | 2330.77 g/mol |
| Exact Mass | 2326.74 |
| IUPAC Name | 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;methane;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one |
| SMILES | C.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.O=C(CCN1CCCCC1)c1ccc(F)cc1.O=C1COc2ccc(C(=O)CCN3CCCCC3)cc2C1 |
| InChI | InChI=1S/C27H21N5O2.C26H22FN7O3.C23H28ClN7OS.C17H21NO3.C14H18FNO.C12H9Br2NO2.CH4/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-4-8-30-9-11-31(12-10-30)20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)22(32)29-21-15(2)6-5-7-17(21)24;19-15-11-14-10-13(4-5-17(14)21-12-15)16(20)6-9-18-7-2-1-3-8-18;15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16;1-7(16)10(6-15)12(17)5-8-4-9(13)2-3-11(8)14;/h3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);5-7,13-14H,4,8-12H2,1-3H3,(H,29,32)(H,25,26,27,28);4-5,10H,1-3,6-9,11-12H2;4-7H,1-3,8-11H2;2-4,17H,5H2,1H3;1H4 |
| InChIKey | FZCGKLCHFLNUEN-UHFFFAOYSA-N |
| XLogP | 22.97 |
| TPSA | 417.47 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2330.77 |
| LogP ≤ 5 | 22.97 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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