G4J
Summary
| Name: | [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone |
| Formula: | C18 H21 F2 N7 O |
| Formal charge: | 0 |
| Formula weight: | 389.402 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone |
| OpenEye OEToolkits | 2.0.6 | [(1~{S})-2,2-bis(fluoranyl)cyclopropyl]-[(1~{R},5~{S})-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5 |
| InChI | InChI | 1.03 | InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1 |
| InChIKey | InChI | 1.03 | BUWBRTXGQRBBHG-MJBXVCDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(Nc2nccc(n2)N3C[CH]4CC[CH](C3)N4C(=O)[CH]5CC5(F)F)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)Nc2nccc(n2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F |
