NQP
Summary
| Name: | 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| Formula: | C31 H42 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 562.703 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(3~{R})-1-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxidanylidene-3~{H}-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [C@H](=C)CCN5c3ccc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC)nc3N(C4CCOCC4)C(C5=O)C |
| InChI | InChI | 1.03 | InChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | YEZKKIMJJAQTOO-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5 |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[CH](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C |
