1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.

Pyrazolopyridines

Organic compounds

Organoheterocyclic compounds

Pyrazolopyridines

Calculated Property

kind Value Source
logP 0.75 ALOGPS
logS -2.7 ALOGPS
Water Solubility 5.76e-01 g/l ALOGPS
logP -0.032 ChemAxon
IUPAC Name [(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine ChemAxon
Traditional IUPAC Name [(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine ChemAxon
Molecular Weight 312.166 ChemAxon
Monoisotopic Weight 311.038172742 ChemAxon
SMILES [H][C@]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2 ChemAxon
Molecular Formula C11H14BrN5O ChemAxon
InChI InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1 ChemAxon
InChIKey InChIKey=BJUBFXSKTBULRW-ZETCQYMHSA-N ChemAxon
Polar Surface Area (PSA) 80.06 ChemAxon
Refractivity 72.61 ChemAxon
Polarizability 27.35 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.98 ChemAxon
pKa (strongest basic) 9.03 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Serine/threonine-protein kinase Chk1 : in Human