CKJ
Summary
| Name: | 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine |
| Formula: | C22 H29 F N6 |
| Formal charge: | 0 |
| Formula weight: | 396.504 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine |
| OpenEye OEToolkits | 1.7.2 | 1-[(4-azanylcyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc4ccc(c2nn(c1nc(ncc12)NCCCC)CC3CCC(N)CC3)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18- |
| InChIKey | InChI | 1.03 | OGEBRHQLRGFBNV-RZDIXWSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3)nc2c4ccc(F)cc4 |
| SMILES | CACTVS | 3.370 | CCCCNc1ncc2c(n1)n(C[CH]3CC[CH](N)CC3)nc2c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCNc1ncc2c(nn(c2n1)CC3CCC(CC3)N)c4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCNc1ncc2c(nn(c2n1)CC3CCC(CC3)N)c4ccc(cc4)F |
