A1BKQ
Summary
| Name: | 4-{[(1S)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| Formula: | C13 H14 Br N5 O |
| Formal charge: | 0 |
| Formula weight: | 336.187 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[(1S)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[(1~{S})-2-bromanylcyclohex-2-en-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | BrC1=CCCCC1Nc1ncnc2[NH]cc(c21)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C13H14BrN5O/c14-8-3-1-2-4-9(8)19-13-10-7(11(15)20)5-16-12(10)17-6-18-13/h3,5-6,9H,1-2,4H2,(H2,15,20)(H2,16,17,18,19)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | OITFOMNCKMCNBF-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1c[nH]c2ncnc(N[C@H]3CCCC=C3Br)c12 |
| SMILES | CACTVS | 3.385 | NC(=O)c1c[nH]c2ncnc(N[CH]3CCCC=C3Br)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(c2c([nH]1)ncnc2N[C@H]3CCCC=C3Br)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(c2c([nH]1)ncnc2NC3CCCC=C3Br)C(=O)N |
