A1BJM
Summary
| Name: | 2-(5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carbonyl)-6-cyclopropyl-1lambda~6~,2,6-thiadiazinane-1,1-dione |
| Formula: | C13 H14 Br N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 400.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-(5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carbonyl)-6-cyclopropyl-1lambda~6~,2,6-thiadiazinane-1,1-dione |
| OpenEye OEToolkits | 3.1.0.0 | (5-bromanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)-[6-cyclopropyl-1,1-bis(oxidanylidene)-1,2,6-thiadiazinan-2-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S1(=O)N(CCCN1C1CC1)C(=O)c1n[NH]c2ncc(Br)cc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H14BrN5O3S/c14-8-6-10-11(16-17-12(10)15-7-8)13(20)19-5-1-4-18(9-2-3-9)23(19,21)22/h6-7,9H,1-5H2,(H,15,16,17) |
| InChIKey | InChI | 1.06 | WTUDLGZGFXNASV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1cnc2[nH]nc(C(=O)N3CCCN(C4CC4)[S]3(=O)=O)c2c1 |
| SMILES | CACTVS | 3.385 | Brc1cnc2[nH]nc(C(=O)N3CCCN(C4CC4)[S]3(=O)=O)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(cnc2c1c(n[nH]2)C(=O)N3CCCN(S3(=O)=O)C4CC4)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(cnc2c1c(n[nH]2)C(=O)N3CCCN(S3(=O)=O)C4CC4)Br |
