4F2
Summary
| Name: | 1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea |
| Formula: | C22 H32 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 412.528 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea |
| OpenEye OEToolkits | 1.9.2 | 1-[4-[(8-cyclopentyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CC(CCC1Nc4nc3c(C=CC(=O)N3C2CCCC2)cn4)NC(NC(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)/t16-,17- |
| InChIKey | InChI | 1.03 | QJPUIIKZKMYPSK-QAQDUYKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)N[C@H]1CC[C@@H](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2 |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4 |
