A1BJ8
Summary
| Name: | (5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one |
| Formula: | C15 H21 N5 O |
| Formal charge: | 0 |
| Formula weight: | 287.36 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one |
| OpenEye OEToolkits | 3.1.0.0 | (5~{S})-5-[[(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4,4-dimethyl-pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1c2c(ncnc2[NH]c1C)NCC1NC(=O)CC1(C)C |
| InChI | InChI | 1.06 | InChI=1S/C15H21N5O/c1-8-9(2)19-14-12(8)13(17-7-18-14)16-6-10-15(3,4)5-11(21)20-10/h7,10H,5-6H2,1-4H3,(H,20,21)(H2,16,17,18,19)/t10-/m1/s1 |
| InChIKey | InChI | 1.06 | QNWPQRVMXMTFFK-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c2ncnc(NC[C@H]3NC(=O)CC3(C)C)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1[nH]c2ncnc(NC[CH]3NC(=O)CC3(C)C)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c([nH]c2c1c(ncn2)NC[C@@H]3C(CC(=O)N3)(C)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c([nH]c2c1c(ncn2)NCC3C(CC(=O)N3)(C)C)C |
