L2G
Summary
| Name: | N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE |
| Formula: | C34 H39 N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 621.732 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(4-{1-[trans-4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-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-ethanoylpiperazin-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(C(=O)C)CC6)CC7 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47 |
| SMILES | CACTVS | 3.341 | COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N1CCN(CC1)C2CCC(CC2)n3c4c(c(n3)c5ccc(c(c5)OC)NC(=O)c6cc7ccccc7n6C)c(ncn4)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)N1CCN(CC1)C2CCC(CC2)n3c4c(c(n3)c5ccc(c(c5)OC)NC(=O)c6cc7ccccc7n6C)c(ncn4)N |
| InChI | InChI | 1.03 | InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25- |
| InChIKey | InChI | 1.03 | ZMNWFTYYYCSSTF-SOAUALDESA-N |
