1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-3-methylurea

• ChemBase ID: 312701
• Molecular Formular: C26H31Cl2N7O3
• Molecular Mass: 560.47544
• Monoisotopic Mass: 559.18654325
• SMILES: N(C(=O)Nc1c(c(cc(c1Cl)OC)OC)Cl)(C)c1ncnc(c1)Nc1ccc(cc1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)N(C(=O)Nc1c(Cl)c(OC)cc(c1Cl)OC)C
• InChI: InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
• InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-3-methylurea
• IUPAC Traditional name: nvp-BGJ398
• Synonyms: BGJ398 (NVP-BGJ398)

Database IDs

• CAS Number: 872511-34-7

CALCULATED PROPERTIES

• Acid pKa: 9.983893
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.2189202
• LogD (pH = 7.4): 3.9916508
• Log P: 4.7815847
• Molar Refractivity: 152.7095 cm^3
• Polarizability: 56.74507 Å^3
• Polar Surface Area: 95.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: FGFR

Product Information

• Salt Data: Free Base