A1JSC
Summary
| Name: | ~{N}-[[4-[2-[2-methylpropyl-[[(2~{R})-piperidin-2-yl]methyl]amino]-2-oxidanylidene-ethyl]phenyl]methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide |
| Formula: | C28 H35 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 489.609 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[4-[2-[2-methylpropyl-[[(2~{R})-piperidin-2-yl]methyl]amino]-2-oxidanylidene-ethyl]phenyl]methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H35N5O3/c1-20(2)18-32(19-23-7-3-5-13-29-23)26(34)15-21-9-11-22(12-10-21)17-30-28(36)24-16-27(35)33-14-6-4-8-25(33)31-24/h4,6,8-12,14,16,20,23,29H,3,5,7,13,15,17-19H2,1-2H3,(H,30,36)/t23-/m1/s1 |
| InChIKey | InChI | 1.06 | KFVPVLDJZUPGLE-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C[C@H]1CCCCN1)C(=O)Cc2ccc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)cc2 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C[CH]1CCCCN1)C(=O)Cc2ccc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CN(C[C@H]1CCCCN1)C(=O)Cc2ccc(cc2)CNC(=O)C3=CC(=O)N4C=CC=CC4=N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CN(CC1CCCCN1)C(=O)Cc2ccc(cc2)CNC(=O)C3=CC(=O)N4C=CC=CC4=N3 |
