Anastrozole

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Anastrozole are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Anastrozole?

The molecule Anastrozole presents a molecular formula of C17H19N5 and its IUPAC name is 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Anastrozole (Arimidex) is an aromatase inhibitor that is used to treat breast cancer. It is approved by the U.S. Food and Drug Administration (FDA) for postmenopausal women with breast cancer. Anastrozole is a white, crystalline powder that is soluble in ethanol and slightly soluble in water..

Arimidex is the brand name for anastrozole. It is a prescription medication used to treat breast cancer. Anastrozole is in a class of drugs known as aromatase inhibitors. A class of drugs is a group of medications that work in a similar way. These drugs are often used to treat similar conditions..

Anastrozole is used to treat:.

• Breast cancer in postmenopausal women..

• Breast cancer that has spread to other parts of the body in postmenopausal women..

Anastrozole may be used as part of a combination cancer treatment. This means you may need to take it with other drugs..

3D structure

Cartesian coordinates

Geometry of Anastrozole in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Anastrozole YBBLVLTVTVSKRW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Anastrozole

 

Molecule descriptors

 
IUPAC name2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
InChI codeInChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChI KeyYBBLVLTVTVSKRW-UHFFFAOYSA-N
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-M-BENZENEDIACETONITRILE
  • .alpha.,.alpha.',.alpha.'-tetramethyl-5(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile
  • 1,.alpha.,alpha.,alpha.',.alpha.'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-
  • 1,3-BENZENEDIACETONITRILE,.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-
  • 1,3-Benzenediacetonitrile, alpha,alpha,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-
  • 11A731
  • 120511-73-1
  • 2,2'-(5-((1H-1,2,4-triazol-1-yl)methyl)-1,3-phenylene)bis(2-methylpropanenitrile)
  • 2,2'-[5-(1H-1,2,4-triazol-1-yl-methyl)-1,3-phenylene]-di(2-methyl propionitrile)
  • 2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)
  • 2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropiononitrile)
  • 2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)
  • 2,2'-[5-(1H-1,2,4-triazole-1-yl-methyl)-1,3-phenylene]di(2-methyl propionitrile)
  • 2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
  • 2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile
  • 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile
  • 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
  • 2Z07MYW1AZ
  • 3-AMINO-3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-PROPIONICACID
  • A804526
  • AB00639929-06
  • AB00639929-08
  • AB00639929-09
  • AB00639929-10
  • AB00639929_11
  • AB00639929_13
  • AC-4234
  • ACT03222
  • AMY42020
  • Anastrozol
  • Anastrozole
  • Anastrozole (JAN/USP/INN)
  • Anastrozole- Bio-X
  • Arimidex
  • Arimidex (AstraZeneca)
  • Asiolex
  • BCP02090
  • BCP9000301
  • BCPP000401
  • BDBM10015
  • BT164176
  • C08159
  • CCG-101109
  • CCRIS 9352
  • CS-0716
  • D00960
  • DB01217
  • DSSTox_CID_2607
  • DSSTox_GSID_22607
  • DSSTox_RID_76656
  • GTPL5137
  • HMS2052M11
  • HMS2089N10
  • HMS2235M06
  • HMS3369K05
  • HMS3394M11
  • HMS3654I18
  • HMS3715B05
  • HMS3742O21
  • HMS3866K03
  • HSDB 7462
  • HY-14274
  • ICI D1033
  • ICI-D 1033
  • ICI-D1033
  • KS-5052
  • MFCD00866298
  • MLS000759396
  • MLS001424217
  • MLS006011961
  • NC00359
  • NCGC00164619-01
  • NCGC00164619-02
  • NCGC00164619-04
  • NCGC00257356-01
  • NSC 719344
  • NSC 759855
  • NSC-719344
  • NSC-759855
  • NSC719344
  • NSC759855
  • Pharmakon1600-01502278
  • Q419143
  • Rvg-106400
  • SB17304
  • SMR000466301
  • SR-01000759390
  • SR-01000759390-4
  • SR-01000759390-5
  • STL451008
  • SW197739-4
  • Z1522566626
  • ZD 1033
  • ZD-1033
  • ZD1033
  • alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile
  • alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile
  • alpha1,alpha1,alpha3,alpha3-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile
  • anastrazole
  • anastrozole
  • s1188

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC941
  • CAS-120511-73-1
  • UNII-2Z07MYW1AZ
  • AKOS015894980
  • DTXSID9022607
  • CHEMBL1399
  • CHEBI:2704
  • Tox21_112238
  • Tox21_303568
  • Tox21_112238_1
  • SCHEMBL9726

Physico-Chemical properties

IUPAC name2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Molecular formulaC17H19N5
Molecular weight293.366
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity83.81
LogP2.9
Topological polar surface area78.3

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.