W2R
Summary
| Name: | 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea |
| Formula: | C29 H33 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 565.063 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[2-chloranyl-4-[[5-[2-(2-hydroxyethyloxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]-3-cyclohexyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3ncnc4c3n(cc4)CCOCCO)c5 |
| InChI | InChI | 1.03 | InChI=1S/C29H33ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,37H,1-3,5-6,13-16H2,(H,31,32,33)(H2,34,35,38) |
| InChIKey | InChI | 1.03 | WDGCQQKABPWBPZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12 |
| SMILES | CACTVS | 3.370 | OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn4CCOCCO)ncn3)NC(=O)NC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn4CCOCCO)ncn3)NC(=O)NC5CCCCC5 |
