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

• ChemBase ID: 288896
• Molecular Formular: C22H28ClN7O3S
• Molecular Mass: 506.02082
• Monoisotopic Mass: 505.16628647
• SMILES: O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(Cl)cccc2C)cc(n1)N1CCN(CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl.O
• InChI: InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
• InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide hydrate
• IUPAC Traditional name: dasatinib hydrate
• Synonyms: Dasatinib monohydrate

Database IDs

• CAS Number: 863127-77-9
• MDL Number: MFCD08704581
• PubChem SID: 180674427
• PubChem CID: 11540687

CALCULATED PROPERTIES

• Acid pKa: 8.494367
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.7240891
• LogD (pH = 7.4): 3.7455697
• Log P: 3.8209383
• Molar Refractivity: 133.0762 cm^3
• Polarizability: 48.7593 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%