A1AMD
Summary
| Name: | (4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile |
| Formula: | C22 H22 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 430.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[[(1~{S})-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methyl-pyrazole-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | TVKAXNHJIVHZSG-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
