A1AN3
Summary
| Name: | 7-[(1R)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C26 H29 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 519.619 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(1R)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | 1-[5-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrimidin-2-yl]azetidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1CN(C1)c1ncc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C26H29N7O3S/c1-15(2)23(17-6-5-16-4-3-7-37(35,36)22(16)8-17)32-25-20-9-21(31-24(20)29-14-30-25)18-10-27-26(28-11-18)33-12-19(34)13-33/h5-6,8-11,14-15,19,23,34H,3-4,7,12-13H2,1-2H3,(H2,29,30,31,32)/t23-/m1/s1 |
| InChIKey | InChI | 1.06 | OJUYAPBHBXBKDL-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)c5ccc6CCC[S](=O)(=O)c6c5 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)c5ccc6CCC[S](=O)(=O)c6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N6CC(C6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N6CC(C6)O |
