LIX
Summary
| Name: | N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE |
| Formula: | C32 H38 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 618.746 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[2-[[2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-4-yl]amino]ethyl]naphthalene-2-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c2cc1ccccc1cc2)NCCNc5nc(nc(c5c4ccc3OC(C(=O)N(c3c4)CCCOC)(C)C)CC)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4 |
| SMILES | CACTVS | 3.341 | CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC |
| InChI | InChI | 1.03 | InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37) |
| InChIKey | InChI | 1.03 | RRWBDAPAGFVYPT-UHFFFAOYSA-N |
