UW2
Summary
| Name: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol |
| Formula: | C21 H22 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 390.438 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol |
| OpenEye OEToolkits | 1.9.2 | 1-[4-azanyl-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methyl-propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24) |
| InChIKey | InChI | 1.03 | NJEBVFDXJAFAGB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)Cn1nc(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15 |
| SMILES | CACTVS | 3.385 | CC(C)(O)Cn1nc(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(Cn1c2c(c(n1)c3ccc4c(c3)ccc(n4)OC5CC5)c(ncn2)N)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(Cn1c2c(c(n1)c3ccc4c(c3)ccc(n4)OC5CC5)c(ncn2)N)O |
