4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

• ChemBase ID: 5805
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c1cnc2[nH]cc(c3ccnc(N)n3)c2c1OC
• Canonical SMILES: COc1ccnc2c1c(c[nH]2)c1ccnc(n1)N
• InChI: InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
• InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine
• Synonyms: 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

Database IDs

• PubChem SID: 99444649; 160969232
• PubChem CID: 23727981

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.656989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8015512
• LogD (pH = 7.4): 1.0197319
• Log P: 1.0235516
• Molar Refractivity: 67.4783 cm^3
• Polarizability: 26.804237 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.69
• LOG S: -2.47
• Solubility (Water): 8.23e-01 g/l

DETAILS

DrugBank - DB08178

Drug information: experimental