Icapamespib dihydrochlorideProduct ingredient for Icapamespib
- Name
- Icapamespib dihydrochloride
- Drug Entry
- Icapamespib
- Accession Number
- DBSALT003414
- Structure
Structure for Icapamespib dihydrochloride (DBSALT003414)
- Synonyms
- 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(2-(neopentylamino)ethyl)-9H-purin-6-amine, dihydrochloride salt / 9H-PURINE-9-ETHANAMINE, 6-AMINO-N-(2,2-DIMETHYLPROPYL)-8-((6-IODO-1,3-BENZODIOXOL-5-YL)THIO)-, HYDROCHLORIDE (1:2)
- UNII
- Y0CQ2DGP7R
- CAS Number
- 2267287-26-1
- Weight
- Average: 599.31
Monoisotopic: 598.01815 - Chemical Formula
- C19H25Cl2IN6O2S
- InChI Key
- XOTDTJJJOBBSFU-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23IN6O2S.2ClH/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13;;/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24);2*1H
- IUPAC Name
- 9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-6-amine dihydrochloride
- SMILES
- Cl.Cl.CC(C)(C)CNCCN1C(SC2=C(I)C=C3OCOC3=C2)=NC2=C1N=CN=C2N
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.38 Chemaxon pKa (Strongest Acidic) 17.56 Chemaxon pKa (Strongest Basic) 10.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.11 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 123.65 m3·mol-1 Chemaxon Polarizability 48.14 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