VSA
Summary
| Name: | 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea |
| Formula: | C24 H24 N6 O |
| Formal charge: | 0 |
| Formula weight: | 412.487 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-phenylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H24N6O/c25-22-21-20(14-30(19-8-4-5-9-19)23(21)27-15-26-22)16-10-12-18(13-11-16)29-24(31)28-17-6-2-1-3-7-17/h1-3,6-7,10-15,19H,4-5,8-9H2,(H2,25,26,27)(H2,28,29,31) |
| InChIKey | InChI | 1.03 | WFPSCBQARGWGBI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5 |
