A1D70
Summary
| Name: | (2~{S})-~{N}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{S})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-carboxamide |
| Formula: | C23 H32 Cl N9 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.011 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{S})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H32ClN9O4/c1-14(35)33-11-10-32(13-18(33)20(37)27-9-7-19(25)36)23-30-21(26-2)29-22(31-23)28-17(8-12-34)15-5-3-4-6-16(15)24/h3-6,17-18,34H,7-13H2,1-2H3,(H2,25,36)(H,27,37)(H2,26,28,29,30,31)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | JPUUFERFUXBQSE-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(N[C@@H](CCO)c2ccccc2Cl)nc(n1)N3CCN([C@@H](C3)C(=O)NCCC(N)=O)C(C)=O |
| SMILES | CACTVS | 3.385 | CNc1nc(N[CH](CCO)c2ccccc2Cl)nc(n1)N3CCN([CH](C3)C(=O)NCCC(N)=O)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(C[C@H]1C(=O)NCCC(=O)N)c2nc(nc(n2)N[C@@H](CCO)c3ccccc3Cl)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1C(=O)NCCC(=O)N)c2nc(nc(n2)NC(CCO)c3ccccc3Cl)NC |
