5,6-dimethyl-7-(pyridin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 272979
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: n1(c2c(c(c1C)C)c(ncn2)N)Cc1ncccc1
• Canonical SMILES: Nc1ncnc2c1c(C)c(n2Cc1ccccn1)C
• InChI: InChI=1S/C14H15N5/c1-9-10(2)19(7-11-5-3-4-6-16-11)14-12(9)13(15)17-8-18-14/h3-6,8H,7H2,1-2H3,(H2,15,17,18)
• InChIKey: BUSJMOLOMJTCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-7-(pyridin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-7-(pyridin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD12653380
• PubChem SID: 164328889
• PubChem CID: 43337072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30465475
• LogD (pH = 7.4): 1.6554672
• Log P: 1.8064225
• Molar Refractivity: 75.7964 cm^3
• Polarizability: 28.20306 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%