5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 300779
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: Cn1cc(c2c1ncnc2N)c1ccc2c(c1)CCN2
• Canonical SMILES: Nc1ncnc2c1c(cn2C)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C15H15N5/c1-20-7-11(13-14(16)18-8-19-15(13)20)9-2-3-12-10(6-9)4-5-17-12/h2-3,6-8,17H,4-5H2,1H3,(H2,16,18,19)
• InChIKey: CXRNQXFFWARLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1H-indol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 5-(2,3-Dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine; 6-Amino-7-(5-indolinyl)-9-methyl-7-deazapurine

Database IDs

• MDL Number: MFCD22988986

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.075770624
• LogD (pH = 7.4): 1.4274244
• Log P: 1.6650591
• Molar Refractivity: 82.3116 cm^3
• Polarizability: 30.968962 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%