Q4J
Summary
| Name: | Pralsetinib |
| Synonyms: | BLU-667 trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide |
| Formula: | C27 H32 F N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 533.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[6-(4-fluoranylpyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C |
| InChI | InChI | 1.03 | InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | GBLBJPZSROAGMF-BATDWUPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5 |
| SMILES | CACTVS | 3.385 | CO[C]1(CC[CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[CH](C)c4ccc(nc4)n5cc(F)cn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H](C)c4ccc(nc4)n5cc(cn5)F)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C |
