5-(3-bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine dihydrochloride

• ChemBase ID: 153641
• Molecular Formular: C22H21BrCl2N6O
• Molecular Mass: 536.25174
• Monoisotopic Mass: 534.03372668
• SMILES: c1cc(cc(c1)Br)c1cc(nc2c1c(ncn2)N)c1ccc(nc1)N1CCOCC1.Cl.Cl
• Canonical SMILES: Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1CCOCC1.Cl.Cl
• InChI: InChI=1S/C22H19BrN6O.2ClH/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29;;/h1-5,10-13H,6-9H2,(H2,24,26,27,28);2*1H
• InChIKey: OOXNYFKPOPJIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine dihydrochloride
• IUPAC Traditional name: 5-(3-bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine dihydrochloride
• Synonyms: 4-Amino-5-(3-bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido[2,3-d]pyrimidine; ABT-702 dihydrochloride

Database IDs

• CAS Number: 214697-26-4(freebase)
• MDL Number: MFCD03452809
• PubChem SID: 162247780; 24890688
• PubChem CID: 16760265

CALCULATED PROPERTIES

• Acid pKa: 19.607246
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.714367
• LogD (pH = 7.4): 4.0080347
• Log P: 4.0133085
• Molar Refractivity: 122.4132 cm^3
• Polarizability: 47.740112 Å^3
• Polar Surface Area: 90.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble24 mg/mL; H2O: insoluble
• Melting Point: 227-245 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H19BrN6O · 2HCl

DETAILS

Sigma Aldrich - A2721

Biochem/physiol Actions
Adenosine kinase inhibitor.