2-{[6-chloro-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethan-1-ol

• ChemBase ID: 166181
• Molecular Formular: C20H30ClN7O2
• Molecular Mass: 435.9509
• Monoisotopic Mass: 435.21495092
• SMILES: n1c(nc2c(c1N1CCCCC1)nc(nc2N1CCCCC1)N(CCO)CCO)Cl
• Canonical SMILES: OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)Cl)N1CCCCC1)CCO
• InChI: InChI=1S/C20H30ClN7O2/c21-19-22-15-16(17(24-19)26-7-3-1-4-8-26)23-20(28(11-13-29)12-14-30)25-18(15)27-9-5-2-6-10-27/h29-30H,1-14H2
• InChIKey: CWZFYGCEBHRUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-chloro-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-chloro-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethanol
• Synonyms: 2,2'-[(6-Chloro-4,8-di-1-piperidinylpyrimido[5,4-d]pyrimidin-2-yl)imino]bis-ethanol; 2-Diethanolamino-6-chloro-4,8-dipiperidinopyrimido[5,4-d]pyrimidine; 6-Des(diethanolamino)-6-chloro Dipyridamole

Database IDs

• CAS Number: 54093-92-4
• PubChem SID: 162260314
• PubChem CID: 12298684

CALCULATED PROPERTIES

• Acid pKa: 15.272665
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 3.3082159
• LogD (pH = 7.4): 3.3083124
• Log P: 3.3083138
• Molar Refractivity: 121.3188 cm^3
• Polarizability: 45.279316 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288935

Dipyridamole (D492625) impurity. An antitumor nucleoside pyrimido pyrimidine.

REFERENCES

• Fontani, F., et al.: J. Chromatogr., 280, 181 (1983)