A1B95
Summary
| Name: | 1-[(3P)-3-[6-(cyclopropyloxy)naphthalen-2-yl]-4-(methylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol |
| Formula: | C23 H25 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 403.477 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(3P)-3-[6-(cyclopropyloxy)naphthalen-2-yl]-4-(methylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 1-[3-(6-cyclopropyloxynaphthalen-2-yl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methyl-propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)Cn1nc(c2c(ncnc21)NC)c1cc2ccc(OC3CC3)cc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H25N5O2/c1-23(2,29)12-28-22-19(21(24-3)25-13-26-22)20(27-28)16-5-4-15-11-18(30-17-8-9-17)7-6-14(15)10-16/h4-7,10-11,13,17,29H,8-9,12H2,1-3H3,(H,24,25,26) |
| InChIKey | InChI | 1.06 | ODKNIJYIJUQNHO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ncnc2n(CC(C)(C)O)nc(c3ccc4cc(OC5CC5)ccc4c3)c12 |
| SMILES | CACTVS | 3.385 | CNc1ncnc2n(CC(C)(C)O)nc(c3ccc4cc(OC5CC5)ccc4c3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)NC)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)NC)O |
