Information
BW-A78U BW-A78U, an adenine derivative PDE inhibitor, has anticonvulsant activity.
| ALogP | 2.108 |
|---|---|
| hba_count | 3 |
| Recuento HBD | 1 |
| Enlace rotable | 3 |
| Pubchem Sid | 504756982 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504756982 |
| Sonrisas canónicas | CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F |
| IUPAC Name | 9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine |
| InChIKey | MZABAGHILOTTOD-UHFFFAOYSA-N |
| INCHI | 1S/C13H12FN5/c1-15-12-11-13(17-7-16-12)19(8-18-11)6-9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16,17) |
| Isómeros SMILES | CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F |
| Peso molecular | 257.27 |
| Reaxy-Rn | 4517870 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4517870&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | 6-aminopurines |
| Direct Parent | 6-alkylaminopurines |
| Alternative Parents | Secondary alkylarylamines Fluorobenzenes Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 6-alkylaminopurine - Aminopyrimidine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Imidolactam - Imidazole - Heteroaromatic compound - Azole - Secondary amine - Azacycle - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
| External Descriptors | Not available |
| Solubilidad | Solubility (25°C) In vitro DMSO: 51 mg/mL (198.23 mM); Ethanol: 26 mg/mL (101.06 mM); Water: Insoluble; |
|---|---|
| Sensibilidad | light sensitive |
| DMSO (mg/ml) Solubilidad máxima | 51 |
| DMSO (mM) Solubilidad máxima | 198.235316982159 |
| Agua (mg/ml) Solubilidad máxima | ＜1 |
| Punto de inflamación (°C) | 242.8°C |
| Punto de ebullición (°C) | 477.9°C |
| Peso molecular | 257.269 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 257.108 Da |
| Monoisotopic Mass | 257.108 Da |
| Topological Polar Surface Area | 55.600 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 303.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
F2210748