CGI
Summary
| Name: | ~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C18 H13 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 336.775 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23) |
| InChIKey | InChI | 1.06 | RWRSKMSFZCQDMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Cl |
