Dasatinib

C₂₂H₂₆ClN₇O₂SCAS 302962-49-8488.01 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₂₂H₂₆ClN₇O₂S
Molar mass: 488.01 g/mol
Exact mass: 487.1557 Da
Melting point: 280–286 °C
logP: 3.70Crippen estimate
Polar surface area: 110.0 Å²
H-bond donors / acceptors: 3 / 9
Rotatable bonds: 7

Hazards

Danger

H301 Toxic if swallowed92.5% of notifiers
H315 Causes skin irritation77.5% of notifiers
H318 Causes serious eye damage75% of notifiers
H351 Suspected of causing cancer80% of notifiers
H360 May damage fertility or the unborn child12.5% of notifiers
H361 Suspected of damaging fertility or the unborn child80% of notifiers
H371 May cause damage to organs10% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure80% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure15% of notifiers
H410 Very toxic to aquatic life with long lasting effects80% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P354+P338, P308+P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

302962-49-8

SMILES

Cc1nc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1

InChIKey

ZBNZXTGUTAYRHI-UHFFFAOYSA-N

InChI

InChI=1S/C22H26ClN7O2S/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)

Weigh it out

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

Names and synonyms

9 names

5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-
N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide
BMS 354825
BMS 35482513
Sprycel
Spyrcel
BMS 345825
KIN 001-5
NSC 759877

Work with Dasatinib

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.

Dasatinib monohydrate863127-77-9Hydrate

Similar compounds

2-[(6-Chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide302964-08-568 % similar 2-Amino-N-(2-chloro-6-methylphenyl)-5-thiazolecarboxamide302964-24-537 % similar Diclofenac epolamine119623-66-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook