chempirical

Crizotinib

C21H22Cl2FN5OCAS 877399-52-5450.34 g/mol

Open in Covalent MOL file
ONNNHNH2NClFCl
Aryl halideEtherPrimary amineSecondary amine

Properties

Molecular formula
C21H22Cl2FN5O
Molar mass
450.34 g/mol
Exact mass
449.1185 Da
Melting point
192 °C
logP
5.04Crippen estimate
Polar surface area
78.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
877399-52-5
SMILES
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey
KTEIFNKAUNYNJU-GFCCVEGCSA-N
InChI
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

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Names and synonyms

8 names
  • 2-Pyridinamine, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-
  • 3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine
  • [3-[[(R)-1-(2,6-Dichloro-3-fluorophenyl)ethyl]oxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-yl]amine
  • PF 2341066
  • PF 02341066
  • (R)-3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-ylamine
  • Xalkori
  • 3-((R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine

Work with Crizotinib

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-Bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinamine877399-00-360 % similar (10R)-7-Amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile1454846-35-531 % similar (αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol330156-50-831 % similar (αS)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol877397-65-431 % similar Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate1454848-00-030 % similar

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

Same formula

(S)-Crizotinib1374356-45-2

Elsewhere

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