4LO
Summary
| Name: | N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
| Formula: | C30 H39 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 577.741 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
| OpenEye OEToolkits | 1.9.2 | N6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxy-phenyl]-N4-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)Oc1c(cc(C)c(c1)C2CCN(C)CC2)Nc5nc(Nc3c(cccc3)S(=O)(=O)C(C)C)c4cnnc4n5 |
| InChI | InChI | 1.03 | InChI=1S/C30H39N7O3S/c1-18(2)40-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)41(38,39)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36) |
| InChIKey | InChI | 1.03 | CWXBESRGEPLREF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5c[nH]nc5n3 |
| SMILES | CACTVS | 3.385 | CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5c[nH]nc5n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3nc4c(c[nH]n4)c(n3)Nc5ccccc5S(=O)(=O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3nc4c(c[nH]n4)c(n3)Nc5ccccc5S(=O)(=O)C(C)C |
