LWX
Summary
| Name: | 6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one |
| Formula: | C30 H33 Br N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 589.526 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | MMGYUMBPTKHMTO-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[C@@H]5CCCO5)c4n3)c6ccccc6Br)cc2C |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)C[C@@H]6CCCO6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)CC6CCCO6 |
