4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

• ChemBase ID: 6129
• Molecular Formular: C21H22N6O3
• Molecular Mass: 406.43778
• Monoisotopic Mass: 406.17533859
• SMILES: N(c1cc(c(c(OC)c1)OC)OC)c1nccc(Nc2ccc3c(C)n[nH]c3c2)n1
• Canonical SMILES: COc1c(OC)cc(cc1OC)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2C
• InChI: InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
• InChIKey: SQQAPOSROFWHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 160969554; 99444990
• PubChem CID: 9822610

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161887
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.0302293
• LogD (pH = 7.4): 3.181894
• Log P: 3.1842487
• Molar Refractivity: 113.9504 cm^3
• Polarizability: 43.619053 Å^3
• Polar Surface Area: 106.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.12
• LOG S: -4.34
• Solubility (Water): 1.84e-02 g/l

DETAILS

DrugBank - DB08519

Drug information: experimental