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877399-52-5 molecular structure
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3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-{1-[(2,2,6,6-2H4)piperidin-4-yl]-1H-pyrazol-4-yl}pyridin-2-amine

ChemBase ID: 165035
Molecular Formular: C21H22Cl2FN5O
Molecular Mass: 450.3366832
Monoisotopic Mass: 449.11854393
SMILES and InChIs

SMILES:
n1cc(cn1C1CCNCC1)c1ccc(c(n1)N)O[C@@H](c1c(ccc(c1Cl)F)Cl)C
Canonical SMILES:
Nc1nc(ccc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
InChI:
InChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-5-4-17(28-21(18)25)13-10-27-29(11-13)14-6-8-26-9-7-14/h2-5,10-12,14,26H,6-9H2,1H3,(H2,25,28)/t12-/m1/s1
InChIKey:
ZSDTZQWYOPVQMX-GFCCVEGCSA-N

Cite this record

CBID:165035 http://www.chembase.cn/molecule-165035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-{1-[(2,2,6,6-2H4)piperidin-4-yl]-1H-pyrazol-4-yl}pyridin-2-amine
IUPAC Traditional name
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-{1-[(2,2,6,6-2H4)piperidin-4-yl]pyrazol-4-yl}pyridin-2-amine
Synonyms
3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine
(R)-3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H- pyrazol-4-yl)pyridin-2-ylamine
PF 02341066
PF 2341066
[3-[[(R)-1-(2,6-Dichloro-3-fluorophenyl)ethyl]oxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-yl]amine
Crizotinib
CAS Number
877399-52-5
PubChem SID
162259168
PubChem CID
71315007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C785000 external link Add to cart
PubChem 71315007 external link
Data Source Data ID Price
TRC
C785000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6262698  LogD (pH = 7.4) 1.349926 
Log P 3.9599671  Molar Refractivity 128.0596 cm3
Polarizability 45.65863 Å3 Polar Surface Area 77.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
202-204°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C785000 external link
Crizotinib is a potent and selective dual inhibitor of mesenchymal-epithelial transition factor (c-MET) kinase and anaplastic lymphoma kinase (ALK). Crizotinib is a potential antitumor agent.

REFERENCES

REFERENCES

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  • • Zou, H.Y. et al.: Cancer Res., 67, 4408 (2007)
  • • Cui, J.J. et al.: J. Med. Chem., No pp given (2007)
  • • Sasaki, T. et al.: Cancer. Res. et al.: 70, 10038 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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