Chir99021

C₂₂H₁₈Cl₂N₈CAS 252917-06-9465.34 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₂₂H₁₈Cl₂N₈
Molar mass: 465.34 g/mol
Exact mass: 464.1031 Da
logP: 3.78Crippen estimate
Polar surface area: 121.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 5

Hazards

Danger

H300 Fatal if swallowed92.9% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation95.2% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

252917-06-9

SMILES

Cc1cnc(-c2c[nH]c(=NCCN=c3ccc(C#N)c[nH]3)nc2-c2ccc(Cl)cc2Cl)[nH]1

InChIKey

AQGNHMOJWBZFQQ-UHFFFAOYSA-N

InChI

InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)

Weigh it out

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

Names and synonyms

11 names

3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-
3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-
6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile
CHIR 99021
CT 99021
CHIR 911
CIHR 99021
CHIR 99201
GSK 3 inhibitor XVI
GSK 3IXV
Laduviglusib

Work with Chir99021

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

N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine252935-94-738 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia