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

• ChemBase ID: 166195
• Molecular Formular: C22H36N8O3
• Molecular Mass: 460.57304
• Monoisotopic Mass: 460.29103705
• SMILES: n1c(nc2c(c1N1CCCCC1)nc(nc2N1CCCCC1)N(CCO)CCO)NCCO
• Canonical SMILES: OCCNc1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1
• InChI: InChI=1S/C22H36N8O3/c31-14-7-23-21-24-17-18(19(26-21)28-8-3-1-4-9-28)25-22(30(12-15-32)13-16-33)27-20(17)29-10-5-2-6-11-29/h31-33H,1-16H2,(H,23,24,26)
• InChIKey: LGCKSSCCUCOTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}amino)ethanol
• Synonyms: Desethanol Dipyridamole

Database IDs

• PubChem SID: 162260328
• PubChem CID: 71315611

CALCULATED PROPERTIES

• Acid pKa: 14.408588
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 1.854968
• LogD (pH = 7.4): 1.8611461
• Log P: 1.8612255
• Molar Refractivity: 132.2523 cm^3
• Polarizability: 48.71191 Å^3
• Polar Surface Area: 134.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D289000

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

REFERENCES

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