3Q3
Summary
| Name: | (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide |
| Formula: | C22 H22 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 430.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (2S,4R)-4-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenyl-morpholine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1)C5OCCN(c4nc(nc(c3ccc2c(N)nnc2c3)c4)N)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[C@@H](C4)C(=O)Nc5ccccc5 |
| SMILES | CACTVS | 3.370 | Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(=O)Nc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)NC(=O)[C@@H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N |
| InChI | InChI | 1.03 | InChI=1S/C22H22N8O2/c23-20-15-7-6-13(10-17(15)28-29-20)16-11-19(27-22(24)26-16)30-8-9-32-18(12-30)21(31)25-14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12H2,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | NCSQDKMOKNQGSG-SFHVURJKSA-N |
