0JG
Summary
| Name: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate |
| Synonyms: | (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate |
| Formula: | C21 H21 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 391.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-3-[4-azanyl-5-(4-methylphenyl)-7-[(E)-3-oxidanylprop-1-enyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C |
| InChI | InChI | 1.03 | InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | ZJERBAYUHUAUBE-GZTQLTBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](Cc1n(C=CCO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)/C=C/CO)C[C@@H](C#N)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C#N)C(=O)OC |
