3Q4
Summary
| Name: | (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide |
| Formula: | C24 H26 N8 O |
| Formal charge: | 0 |
| Formula weight: | 442.516 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (1S,3S,6R)-1-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenyl-piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1)C5CCC(N(c4nc(nc(c2ccc3c(N)nnc3c2)c4)N)C5)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5 |
| SMILES | CACTVS | 3.370 | C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1CC[C@@H](C[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CCC(CN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | TXXYVBLFLGPQOR-ZBFHGGJFSA-N |
