(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

• ChemBase ID: 5159
• Molecular Formular: C20H30ClF2N7O
• Molecular Mass: 457.9483064
• Monoisotopic Mass: 457.21684274
• SMILES: c1nc(ccc1)C(CNC1=NC=C(N([C@@H]1O)CCNC[C@H]1CC[C@H](N)N[C@@H]1C)Cl)(F)F
• Canonical SMILES: N[C@H]1CC[C@@H]([C@H](N1)C)CNCCN1C(=CN=C([C@H]1O)NCC(c1ccccn1)(F)F)Cl
• 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
• InChIKey: MQHPMJMCBRFLML-BCXHYRKLSA-N

NAMES AND DATABASE IDS

Names

• 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
• IUPAC Traditional 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
• Synonyms: 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

Database IDs

• PubChem SID: 99443986; 160968589
• PubChem CID: 46937077

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143117
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.018653
• LogD (pH = 7.4): -2.1208448
• Log P: 0.949109
• Molar Refractivity: 124.7709 cm^3
• Polarizability: 44.880333 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: -3.77
• Solubility (Water): 7.80e-02 g/l

DETAILS

DrugBank - DB07515

Drug information: experimental