A1ANR
Summary
| Name: | 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| Formula: | C24 H30 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 482.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-~{N}-(1-methylazetidin-3-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H30N6O3S/c1-14(2)21(16-7-6-15-5-4-8-34(32,33)20(15)9-16)29-23-18-10-19(28-22(18)25-13-26-23)24(31)27-17-11-30(3)12-17/h6-7,9-10,13-14,17,21H,4-5,8,11-12H2,1-3H3,(H,27,31)(H2,25,26,28,29)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | BDLKQPHDUZTNPZ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C |
