ENMD-2076Product ingredient for ENMD-981693
- Name
- ENMD-2076
- Drug Entry
- ENMD-981693
- Accession Number
- DBSALT003277
- Structure
Structure for ENMD-2076 (DBSALT003277)
- Synonyms
- 2-(2-phenylvinyl)-4-[-methylpiperazin-l-yl)]-6-(5-methyl-2H-pyrazol-3-yl-amino)-pyrimidine L(+) tartrate salt / 4-PYRIMIDINAMINE, 6-(4-METHYL-1-PIPERAZINYL)-N-(5-METHYL-1H-PYRAZOL-3-YL)-2-((1E)-2-PHENYLETHENYL)-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1) / ENMD 2076 / L-(+) TARTRATE SALT OF ENMD-981693
- UNII
- KXQ762CQTH
- CAS Number
- 1453868-32-0
- Weight
- Average: 525.566
Monoisotopic: 525.233581746 - Chemical Formula
- C25H31N7O6
- InChI Key
- KGWWHPZQLVVAPT-STTJLUEPSA-N
- InChI
- InChI=1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.1/s1
- IUPAC Name
- (2R,3R)-2,3-dihydroxybutanedioic acid; N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine
- SMILES
- O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CCN(CC1)C1=CC(NC2=NNC(C)=C2)=NC(\C=C\C2=CC=CC=C2)=N1
- External Links
- ChemSpider
- 24747384
- Predicted Properties
Property Value Source logP 4.83 Chemaxon pKa (Strongest Acidic) 12.97 Chemaxon pKa (Strongest Basic) 8.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.97 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.51 m3·mol-1 Chemaxon Polarizability 43.42 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon