6NU
Summary
| Name: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid |
| Formula: | C19 H19 F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 387.383 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | BEVIQKVDXVXDJA-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CCC1)[C@@H](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34 |
| SMILES | CACTVS | 3.385 | CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1(CCC1)[C@@H](CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1(CCC1)C(CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F |
