C115H138BrClF2N34O14S5 — CID 158699170
6-bromo-8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158699170) has the molecular formula C115H138BrClF2N34O14S5 and a molecular weight of 2534.28 g/mol. Its IUPAC name is 6-bromo-8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.
| Compound Name | 6-bromo-8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one |
|---|---|
| PubChem CID | 158699170 |
| Molecular Formula | C115H138BrClF2N34O14S5 |
| Molecular Weight | 2534.28 g/mol |
| Exact Mass | 2530.86 |
| IUPAC Name | 6-bromo-8-[(2-cyclopentylsulfonylpyrazol-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one |
| SMILES | C=C(c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccoc2S(=O)(=O)C(C)C)c1=O)N(C)C.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccnn4S(=O)(=O)C4CCCC4)c3n2)cc1F.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2cncn2S(=O)(=O)CCOC)c1=O.CN(C)CCS(=O)(=O)n1ccnc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21 |
| InChI | InChI=1S/C30H36N6O4S2.C29H34ClN11O3S.C29H38FN9O4S.C27H30BrFN8O3S/c1-19(2)42(38,39)29-22(11-13-40-29)17-36-27-23(15-25(28(36)37)20(3)34(4)5)16-31-30(33-27)32-24-9-7-21(8-10-24)26-18-35(6)12-14-41-26;1-37(2)14-15-45(43,44)41-13-9-32-25(41)19-40-26-20(16-22(28(40)42)27-33-8-10-38(27)3)18-34-29(36-26)35-21-4-5-24(23(30)17-21)39-11-6-31-7-12-39;1-5-36(6-2)26-13-21-15-33-29(34-22-7-8-25(24(30)14-22)37-10-9-32-20(3)17-37)35-27(21)38(28(26)40)18-23-16-31-19-39(23)44(41,42)12-11-43-4;1-17-14-30-10-11-35(17)24-7-6-19(13-23(24)29)33-27-31-15-18-12-22(28)26(38)36(25(18)34-27)16-20-8-9-32-37(20)41(39,40)21-4-2-3-5-21/h7-11,13,15-16,19,26H,3,12,14,17-18H2,1-2,4-6H3,(H,31,32,33);4-5,8-10,13,16-18,31H,6-7,11-12,14-15,19H2,1-3H3,(H,34,35,36);7-8,13-16,19-20,32H,5-6,9-12,17-18H2,1-4H3,(H,33,34,35);6-9,12-13,15,17,21,30H,2-5,10-11,14,16H2,1H3,(H,31,33,34) |
| InChIKey | IHHXWADNPRGTNC-UHFFFAOYSA-N |
| XLogP | 12.58 |
| TPSA | 528.22 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2534.28 |
| LogP ≤ 5 | 12.58 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|