A1C8V
Summary
| Name: | (7R)-8-cyclopentyl-2-(3,5-dichloro-4-hydroxyanilino)-5-methyl-7-[(pyridin-2-yl)methyl]-7,8-dihydropteridin-6(5H)-one |
| Formula: | C24 H24 Cl2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 499.392 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (7R)-8-cyclopentyl-2-(3,5-dichloro-4-hydroxyanilino)-5-methyl-7-[(pyridin-2-yl)methyl]-7,8-dihydropteridin-6(5H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (7~{R})-2-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]amino]-8-cyclopentyl-5-methyl-7-(pyridin-2-ylmethyl)-7~{H}-pteridin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(cc(Cl)c1O)Nc1ncc2c(n1)N(C(Cc1ccccn1)C(=O)N2C)C1CCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C24H24Cl2N6O2/c1-31-20-13-28-24(29-15-10-17(25)21(33)18(26)11-15)30-22(20)32(16-7-2-3-8-16)19(23(31)34)12-14-6-4-5-9-27-14/h4-6,9-11,13,16,19,33H,2-3,7-8,12H2,1H3,(H,28,29,30)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | FETKCAROQUFVED-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@@H](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1c2cnc(nc2N([C@@H](C1=O)Cc3ccccn3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1c2cnc(nc2N(C(C1=O)Cc3ccccn3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl |
