A1AL6
Summary
| Name: | (4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile |
| Formula: | C22 H21 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 443.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-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}-pyrido[3,2-b][1,4]oxazin-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)Nc2n1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C22H21N9O2/c1-11(2)19(14-4-5-17-22(27-14)29-18(32)9-33-17)30-21-12-6-15(28-20(12)24-10-25-21)13-8-26-31(3)16(13)7-23/h4-6,8,10-11,19H,9H2,1-3H3,(H,27,29,32)(H2,24,25,28,30)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | PDMCJXOQSPIIAD-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
