VRZ
Summary
| Name: | 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea |
| Formula: | C25 H26 N6 O |
| Formal charge: | 0 |
| Formula weight: | 426.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(phenylmethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C25H26N6O/c26-23-22-21(15-31(20-8-4-5-9-20)24(22)29-16-28-23)18-10-12-19(13-11-18)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,15-16,20H,4-5,8-9,14H2,(H2,26,28,29)(H2,27,30,32) |
| InChIKey | InChI | 1.03 | URGKVSPXHKAWNJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5 |
