chempirical

Dasatinib monohydrate

C22H28ClN7O3SCAS 863127-77-9506.02 g/mol

Open in Covalent MOL file
NHNNOHNClSNNOHNH2O
AlcoholAryl halideSecondary amineTertiary amine

Properties

Molecular formula
C22H28ClN7O3S
Molar mass
506.02 g/mol
Exact mass
505.1663 Da
logP
2.87Crippen estimate
Polar surface area
141.5 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
863127-77-9
SMILES
Cc1nc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey
XHXFZZNHDVTMLI-UHFFFAOYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-, hydrate (1:1)
  • 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-, monohydrate
  • BMS 35482503
  • Dasatinib hydrate

Work with Dasatinib monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dasatinib302962-49-8Anhydrous

Similar compounds

2-[(6-Chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide302964-08-565 % similar 2-Amino-N-(2-chloro-6-methylphenyl)-5-thiazolecarboxamide302964-24-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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