7KV
Summary
| Name: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one |
| Formula: | C16 H21 N5 O |
| Formal charge: | 0 |
| Formula weight: | 299.371 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one |
| OpenEye OEToolkits | 2.0.6 | 1-[(3~{a}~{R},7~{a}~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,7,7~{a}-hexahydro-2~{H}-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C16H21N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,17,18,19)/t11-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | ZXWSRKWKYQKIOB-AAEUAGOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4ncn3 |
