1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.

Aminopyrazines

Organic compounds

Organoheterocyclic compounds

Diazines

Pyrazines

Calculated Property

kind Value Source
logP 0.85 ALOGPS
logS -3.8 ALOGPS
Water Solubility 7.80e-02 g/l ALOGPS
logP 0.95 ChemAxon
IUPAC Name (2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol ChemAxon
Traditional IUPAC Name (2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2H-pyrazin-2-ol ChemAxon
Molecular Weight 457.948 ChemAxon
Monoisotopic Weight 457.216842734 ChemAxon
SMILES [H][C@]1(N)CC[C@]([H])(CNCCN2C(Cl)=CN=C(NCC(F)(F)C3=NC=CC=C3)[C@@]2([H])O)[C@@]([H])(C)N1 ChemAxon
Molecular Formula C20H30ClF2N7O ChemAxon
InChI InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1 ChemAxon
InChIKey InChIKey=MQHPMJMCBRFLML-BCXHYRKLSA-N ChemAxon
Polar Surface Area (PSA) 110.83 ChemAxon
Refractivity 124.77 ChemAxon
Polarizability 46.85 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 12.14 ChemAxon
pKa (strongest basic) 9.43 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Prothrombin : in Human