U6N
Summary
| Name: | (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
| Formula: | C28 H27 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 486.993 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | PMJJSYCWIFTUKH-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1n(CC#CC)c2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C |
| SMILES | CACTVS | 3.385 | CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2n1CC#CC)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl |
