A1DX2
Summary
| Name: | N-[(1R,3S)-3-(methanesulfonyl)cyclopentyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C13 H16 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 308.356 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(1R,3S)-3-(methanesulfonyl)cyclopentyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(1~{R},3~{S})-3-methylsulfonylcyclopentyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CS(=O)(=O)C1CCC(C1)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N4O3S/c1-21(19,20)9-3-2-8(6-9)17-13(18)11-10-4-5-14-12(10)16-7-15-11/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)(H,14,15,16)/t8-,9+/m1/s1 |
| InChIKey | InChI | 1.06 | XBNZJZKACXTLKG-BDAKNGLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)[C@H]1CC[C@H](C1)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)[CH]1CC[CH](C1)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CS(=O)(=O)[C@H]1CC[C@H](C1)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CS(=O)(=O)C1CCC(C1)NC(=O)c2c3cc[nH]c3ncn2 |
