1-{2,6-dichloro-8-[(2H10)piperidin-1-yl]pyrimido[5,4-d][1,3]diazin-4-yl}(2H10)piperidine

• ChemBase ID: 167066
• Molecular Formular: C16H20Cl2N6
• Molecular Mass: 367.2762
• Monoisotopic Mass: 366.11265003
• SMILES: n1c(nc2c(c1N1CCCCC1)nc(nc2N1CCCCC1)Cl)Cl
• Canonical SMILES: Clc1nc(N2CCCCC2)c2c(n1)c(nc(n2)Cl)N1CCCCC1
• InChI: InChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2
• InChIKey: PCVJQTVUJJJSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,6-dichloro-8-[(^2H₁₀)piperidin-1-yl]pyrimido[5,4-d][1,3]diazin-4-yl}(^2H₁₀)piperidine
• IUPAC Traditional name: 1-{2,6-dichloro-8-[(^2H₁₀)piperidin-1-yl]pyrimido[5,4-d][1,3]diazin-4-yl}(^2H₁₀)piperidine
• Synonyms: 2,6-Dichloro-4,8-(di-1-piperidinyl-d10)-pyrimido[5,4-d]pyrimidine; 2,6-Dichloro-4,8-(dipiperidino-d20)pyrimido[5,4-d]pyrimidine

Database IDs

• CAS Number: 1189450-21-2
• PubChem SID: 162261199
• PubChem CID: 45038966

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.810238
• LogD (pH = 7.4): 4.8102384
• Log P: 4.8102384
• Molar Refractivity: 99.8582 cm^3
• Polarizability: 37.530315 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: Beige Solid

DETAILS

Toronto Research Chemicals - D434267

An antitumor nucleoside pyrimido pyrimidine.

REFERENCES

• Shih, C., et al.: Cancer Res., 57, 1116 (1997)
• Smith, P., et al.: Clin. Cancer Res., 7, 2105 (1997)
• Cunningham, D., et al.: Eur. J. Cancer, 38, 478 (1997)
• Hughes, A., et al.: J. Clin. Oncol., 20, 3533 (1997)