3-N-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

• ChemBase ID: 153889
• Molecular Formular: C11H9FN6
• Molecular Mass: 244.2277632
• Monoisotopic Mass: 244.08727254
• SMILES: c1cc(ccc1Nc1c2c(ncnc2[nH]n1)N)F
• Canonical SMILES: Fc1ccc(cc1)Nc1n[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C11H9FN6/c12-6-1-3-7(4-2-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18)
• InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine; N3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
• IUPAC Traditional name: 3-N-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine; N3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
• Synonyms: CGP57380; N3-(4-fluorophenyl)-1h-pyrazolo[3,4-d]pyrimidine-3,4-diamine; CGP 57380; CGP 57380

Database IDs

• CAS Number: 522629-08-9
• MDL Number: MFCD03861062
• PubChem SID: 162248028; 24724432
• PubChem CID: 11644425

CALCULATED PROPERTIES

• Acid pKa: 5.971422
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67814505
• LogD (pH = 7.4): 1.2190561
• Log P: 1.6828762
• Molar Refractivity: 66.72 cm^3
• Polarizability: 23.754095 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: <2 mg/mL
• Apperance: off-white to light yellow solid

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C11H9FN6

DETAILS

Sigma Aldrich - C0993

Biochem/physiol Actions
CGP 57380 is a cell-permeable selective inhibitor of mitogen-activated protein kinase-interacting kinase 1 (MNK1).