634
Summary
| Name: | N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide |
| Synonyms: | Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide |
| Formula: | C19 H19 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 377.4 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25) |
| InChIKey | InChI | 1.03 | YWNHZBNRKJYHTR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C |
