≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
ALK kinase inhibitor-1 is an anaplastic lymphoma kinase (ALK) inhibitor extracted from patent US20130261106A1 compound I-202.
Form:Solid
| Canonical Smiles | CC(C)OC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C4C(=N3)C(=C(S4)CO)C5=C(C=CC(=C5)F)OC |
|---|---|
| IUPAC Name | [7-(5-fluoro-2-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol |
| InChIKey | SWRGFJBGNAEJOY-UHFFFAOYSA-N |
| INCHI | 1S/C28H32FN5O3S/c1-17(2)37-23-14-19(34-11-9-33(3)10-12-34)6-7-21(23)31-28-30-15-24-27(32-28)26(25(16-35)38-24)20-13-18(29)5-8-22(20)36-4/h5-8,13-15,17,35H,9-12,16H2,1-4H3,(H,30,31,32) |
| Isomeric SMILES | CC(C)OC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C4C(=N3)C(=C(S4)CO)C5=C(C=CC(=C5)F)OC |
| PubChem CID | 86698062 |
| Molecular Weight | 537.65 |
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 |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperazines |
| Alternative Parents | N-arylpiperazines Aminophenyl ethers Thienopyrimidines Anisoles Aniline and substituted anilines Dialkylarylamines Methoxybenzenes Phenoxy compounds Aminopyrimidines and derivatives Fluorobenzenes N-methylpiperazines Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Thiophenes Trialkylamines Azacyclic compounds Aromatic alcohols Hydrocarbon derivatives Organofluorides Primary alcohols |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpiperazine - N-arylpiperazine - Thienopyrimidine - Aminophenyl ether - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - N-alkylpiperazine - N-methylpiperazine - Aminopyrimidine - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Primary alcohol - Amine - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aromatic alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubility | DMSO : 100 mg/mL (185.99 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 537.700 g/mol |
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 8 |
| Exact Mass | 537.221 Da |
| Monoisotopic Mass | 537.221 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 747.000 |
| 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 |
