Ceritinib

C₂₈H₃₆ClN₅O₃SCAS 1032900-25-6558.14 g/mol

Open in Covalent MOL file

Aryl halide Ether Secondary amine Sulfone

Properties

Molecular formula: C₂₈H₃₆ClN₅O₃S
Molar mass: 558.14 g/mol
Exact mass: 557.2227 Da
logP: 5.78Crippen estimate
Polar surface area: 108.5 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 8

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H360 May damage fertility or the unborn child16.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure66.7% of notifiers
H400 Very toxic to aquatic life16.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, P501

Identifiers

CAS number

1032900-25-6

SMILES

Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1

InChIKey

VERWOWGGCGHDQE-UHFFFAOYSA-N

InChI

InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

Weigh it out

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

Names and synonyms

4 names

2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-
5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine
LDK 378
Zykadia

Work with Ceritinib

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

Similar compounds

5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine761439-42-353 % similar 5-Chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-2,4-pyrimidinediamine1197958-12-537 % similar 2-Isopropoxy-5-methyl-4-(piperidin-4-yl)aniline dihydrochloride1380575-45-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook