E85
Summary
| Name: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol |
| Formula: | C18 H17 N7 O |
| Formal charge: | 0 |
| Formula weight: | 347.374 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25) |
| InChIKey | InChI | 1.03 | OUMZUIUUJCKLOT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 |
| SMILES | CACTVS | 3.385 | NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN |
