X37
Summary
| Name: | 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
| Formula: | C22 H30 N5 |
| Formal charge: | 1 |
| Formula weight: | 364.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | [4-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1 |
| SMILES | CACTVS | 3.352 | CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)/p+1 |
| InChIKey | InChI | 1.03 | SNNUMARRAFQOGY-UHFFFAOYSA-O |
