N-(2-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide

• ChemBase ID: 165854
• Molecular Formular: C22H27N7O3S
• Molecular Mass: 469.55988
• Monoisotopic Mass: 469.18960876
• SMILES: c1ccc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)N1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1O
• InChI: InChI=1S/C22H27N7O3S/c1-14-4-3-5-16(31)20(14)27-21(32)17-13-23-22(33-17)26-18-12-19(25-15(2)24-18)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30-31H,6-11H2,1-2H3,(H,27,32)(H,23,24,25,26)
• InChIKey: QSYUTCLLUVARSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-Hydroxy-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide; 2-[[6-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-N-(2-hydroxy-6-methylphenyl)-5-thiazolecarboxamide; 2'-Deschloro-2'-hydroxy Dasatinib

Database IDs

• CAS Number: 1159977-25-9
• PubChem SID: 162259987
• PubChem CID: 46781120

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8880587
• Log P: 2.924809
• Molar Refractivity: 130.2523 cm^3
• Polarizability: 47.476494 Å^3
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.354406
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.87850606

DETAILS

Toronto Research Chemicals - D288805

Dasatinib derivative.