A1DA1
Summary
| Name: | N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-({1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)pyridine-3-carboxamide |
| Formula: | C25 H33 N11 O |
| Formal charge: | 0 |
| Formula weight: | 503.603 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-({1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)pyridine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1cc(Nc2ncc3c(n2)n(C)nc3Nc2cc(cnc2C)C(=O)NCCN2CCCC2(C)C)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C25H33N11O/c1-16-20(11-17(12-27-16)23(37)26-8-10-36-9-6-7-25(36,2)3)31-21-19-14-28-24(32-22(19)35(5)33-21)30-18-13-29-34(4)15-18/h11-15H,6-10H2,1-5H3,(H,26,37)(H,31,33)(H,28,30,32) |
| InChIKey | InChI | 1.06 | CPRQOBJGRHBQNB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Nc2ncc3c(Nc4cc(cnc4C)C(=O)NCCN5CCCC5(C)C)nn(C)c3n2)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(Nc2ncc3c(Nc4cc(cnc4C)C(=O)NCCN5CCCC5(C)C)nn(C)c3n2)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cc(cn1)C(=O)NCCN2CCCC2(C)C)Nc3c4cnc(nc4n(n3)C)Nc5cnn(c5)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cc(cn1)C(=O)NCCN2CCCC2(C)C)Nc3c4cnc(nc4n(n3)C)Nc5cnn(c5)C |
