JUQ
Summary
| Name: | (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid |
| Formula: | C24 H23 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 417.457 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H23N3O4/c1-31-23-20(12-25-22(26-23)21(28)17-11-18(17)24(29)30)27(13-14-9-10-14)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,12,14,17-18H,9-11,13H2,1H3,(H,29,30)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | QYPOYXFLLPVCEL-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[C@H]5C[C@@H]5C(O)=O |
| SMILES | CACTVS | 3.385 | COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[CH]5C[CH]5C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c(cnc(n1)C(=O)[C@H]2C[C@@H]2C(=O)O)N(CC3CC3)c4cccc5c4cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c(cnc(n1)C(=O)C2CC2C(=O)O)N(CC3CC3)c4cccc5c4cccc5 |
