3Q5
Summary
| Name: | tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate |
| Formula: | C22 H30 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 438.526 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate |
| OpenEye OEToolkits | 1.7.0 | tert-butyl N-[(1R,3R,6S)-1-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-piperidin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC4CCC(N(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1CC[C@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.370 | C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]1CC[C@H](C[N@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CCC(CN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | GAMJJHMLLXIWRZ-GXTWGEPZSA-N |
