4-N-(1-benzyl-1H-indazol-5-yl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 156065
• Molecular Formular: C23H21N7
• Molecular Mass: 395.45974
• Monoisotopic Mass: 395.18584371
• SMILES: CN(C)c1cc2c(cn1)ncnc2Nc1ccc2c(c1)cnn2Cc1ccccc1
• Canonical SMILES: CN(c1ncc2c(c1)c(ncn2)Nc1ccc2c(c1)cnn2Cc1ccccc1)C
• InChI: InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
• InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(1-benzyl-1H-indazol-5-yl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: 4-N-(1-benzylindazol-5-yl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N4-(1-Benzyl-1H-indazol-5-yl)-N6,N6-dimethyl-pyrido-[3,4-d]-pyrimidine-4,6-diamine; GW2974

Database IDs

• CAS Number: 202272-68-2
• MDL Number: MFCD04974495
• PubChem SID: 24278451; 162250203
• PubChem CID: 6603857

CALCULATED PROPERTIES

• Acid pKa: 14.840905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9813232
• LogD (pH = 7.4): 4.1135006
• Log P: 4.1154857
• Molar Refractivity: 130.0291 cm^3
• Polarizability: 46.427288 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EGFR(1956), ERBB2(2064)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H21N7

DETAILS

Sigma Aldrich - G0668

Biochem/physiol Actions
Potent and selective dual inhibitor of EGFR (IC50 = 0.016 mM) and ErbB-2 receptor tyrosine kinase.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline