7QU
Summary
| Name: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one |
| Formula: | C22 H26 Cl N7 O |
| Formal charge: | 0 |
| Formula weight: | 439.941 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[3-[4-azanyl-5-(3-azanyl-4-chloranyl-phenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21 |
| InChI | InChI | 1.03 | InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+ |
| InChIKey | InChI | 1.03 | YFVCYTODGMGPAD-IYBDPMFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[C@@H]2C[C@@H](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[CH]2C[CH](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c5)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c5)N)Cl |
