A1ALQ
Summary
| Name: | (4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile |
| Formula: | C23 H24 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 444.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]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)-2,2-dimethyl-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)C |
| InChI | InChI | 1.06 | InChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | YUIKWGNWDHJBJA-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(c2[nH]c3ncnc(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N |
| SMILES | CACTVS | 3.385 | Cn1ncc(c2[nH]c3ncnc(N[CH](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
