L1G
Summary
| Name: | N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE |
| Formula: | C33 H39 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 593.722 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(4-{4-amino-1-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,5-e]pyrimidin-3-yl]-2-methoxy-phenyl]-1-methyl-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCC(N6CCN(CC6)C)CC7 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(C)CC6)c7ncnc(N)c47 |
| SMILES | CACTVS | 3.341 | COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(C)CC6)c7ncnc(N)c47 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCC(CC6)N7CCN(CC7)C)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCC(CC6)N7CCN(CC7)C)N |
| InChI | InChI | 1.03 | InChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)/t23-,24- |
| InChIKey | InChI | 1.03 | STVKLDUINKMZFE-RQNOJGIXSA-N |
