4-[5-chloro-1-(propan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-amine

• ChemBase ID: 294745
• Molecular Formular: C14H14ClN5
• Molecular Mass: 287.74746
• Monoisotopic Mass: 287.09377315
• SMILES: CC(C)n1cc(c2c1cnc(Cl)c2)c1ccnc(N)n1
• Canonical SMILES: Nc1nccc(n1)c1cn(c2c1cc(Cl)nc2)C(C)C
• InChI: InChI=1S/C14H14ClN5/c1-8(2)20-7-10(11-3-4-17-14(16)19-11)9-5-13(15)18-6-12(9)20/h3-8H,1-2H3,(H2,16,17,19)
• InChIKey: MJOZFDWJFXORTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-1-(propan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-{5-chloro-1-isopropylpyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine
• Synonyms: 4-(5-Chloro-1-isopropyl-1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 1221153-82-7
• MDL Number: MFCD18910950
• PubChem SID: 180680276
• PubChem CID: 51358446

CALCULATED PROPERTIES

• Acid pKa: 16.480497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6278868
• LogD (pH = 7.4): 2.6349509
• Log P: 2.6350417
• Molar Refractivity: 80.9927 cm^3
• Polarizability: 32.32253 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%