7PP
Summary
| Name: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol |
| Synonyms: | EC44 |
| Formula: | C21 H24 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 413.901 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2-ol |
| OpenEye OEToolkits | 1.7.0 | 5-[2-azanyl-4-chloro-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methyl-pent-4-yn-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C |
| SMILES | CACTVS | 3.370 | COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O |
| InChI | InChI | 1.03 | InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) |
| InChIKey | InChI | 1.03 | VOASEWXFCTZRDF-UHFFFAOYSA-N |
