A1ANQ
Summary
| Name: | (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile |
| Formula: | C23 H22 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 442.473 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-4-[4-[[(1~{S})-2-methyl-1-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | HIBYLZIZKUOGJT-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
