A1EG3
Summary
| Name: | 3-[[(7~{R})-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxidanylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile |
| Formula: | C23 H22 Br N5 O |
| Formal charge: | 0 |
| Formula weight: | 464.358 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[(7~{R})-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxidanylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H22BrN5O/c1-15-9-21-20(14-29(15)13-18-4-2-3-17(10-18)11-25)22(30)28-23(27-21)26-12-16-5-7-19(24)8-6-16/h2-8,10,15H,9,12-14H2,1H3,(H2,26,27,28,30)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | ZBPOHFMDQNQRRG-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(Br)cc4 |
| SMILES | CACTVS | 3.385 | C[CH]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(Br)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(cc4)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(cc4)Br |
