P39
Summary
| Name: | 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide |
| Formula: | C34 H35 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 589.687 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 5-methyl-4-[[2-methyl-5-[(3-morpholin-4-ylphenyl)carbonylamino]phenyl]amino]-N-[(1S)-1-phenylethyl]pyrrolo[5,1-f][1,2,4]triazine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(c1ccccc1)C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ccc4)N5CCOCC5)C)c6)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2c1C)c6ccccc6 |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2c1C)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@H](C)c4ccccc4)C)NC(=O)c5cccc(c5)N6CCOCC6 |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)NC(=O)c5cccc(c5)N6CCOCC6 |
| InChI | InChI | 1.03 | InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | KYFKCMGDXJZZIZ-DEOSSOPVSA-N |
