VJH
Summary
| Name: | 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide |
| Formula: | C29 H31 F N10 O |
| Formal charge: | 0 |
| Formula weight: | 554.621 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38) |
| InChIKey | InChI | 1.03 | PVCJCKVFTUXUMC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2 |
| SMILES | CACTVS | 3.385 | CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(=O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(=O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C |
