6NS
Summary
| Name: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid |
| Formula: | C18 H19 F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 375.373 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]-4,4-dimethyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H19F2N5O2/c1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15/h4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | KLWQRKNCYXQRGD-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@@H](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)(C)[C@@H](CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)(C)C(CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F |
