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Capivasertib

CAT: 0127-BUP12094-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12094-02Size:10 mg
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CAS Number
1143532-39-1
Synonyms
AZD5363
Purity
=95%
Smiles
NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@@H](CCO)c1ccc(Cl)cc1

Chemical Information

Capivasertib

Capivasertib is an aminopiperidine that is piperidine substituted by 7H-pyrrolo[2,3-d]pyrimidin-4-yl, amino, and [(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]aminocarbonyl groups at positions 1, 4, and 4, respectively. It is a pan-AKT kinase inhibitor used in combination with fulvestrant for the treatment of adult patients with hormone receptor (HR)-positive, human epidermal growth factor receptor 2 (HER2)-negative, locally advanced or metastatic breast cancer with one or more PIK3CA/AKT1/PTEN-alterations. It has a role as an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a secondary carboxamide, a primary alcohol, a pyrrolopyrimidine, an aminopiperidine, a piperidinecarboxamide and a member of monochlorobenzenes.

CAS Number1143532-39-1
PubChem CID25227436
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
Molecular FormulaC21H25ClN6O2
Molecular Weight428.9
XLogP1.7
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity580
SMILES
C1CN(CCC1(C(=O)N[C@@H](CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4
InChI
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
InChIKey
JDUBGYFRJFOXQC-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of Capivasertib
CAS: 1143532-39-1
CID: 25227436
Formula: C21H25ClN6O2
MW: 428.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.9
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass428.1727518
Monoisotopic Mass428.1727518
Topological Polar Surface Area120 Ų
Heavy Atom Count30
Formal Charge0
Complexity580
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
205669Capivasertib
S8019-5mgCapivasertib (AZD5363)
CS-O-59072Capivasertib-d4
GTR19267048-01(R) -Capivasertib
CS-O-64825Capivasertib-d5
HY-15431R-01Capivasertib (Standard)
AR-C05983-01Capivasertib-d6
CS-O-60041N-Nitroso Capivasertib
RM-C017603-01Capivasertib Impurity 3
RM-C017606-01Capivasertib Impurity 6

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