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Palbociclib Impurity 79

CAT: 1299-RM-P020379-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P020379-02Size:25 mg
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CAS Number
2399424-46-3
Synonyms
(E) -di-tert-butyl 4,4'- (6,6'- (diazene-1,2-diyl) bis (pyridine-6,3-diyl) ) bis (piperazine-1-carboxylate)
Molecular Formula
C28H40N8O4
Molecular Weight
552.67
Target Alternative Name
Palbociclib
Product Name Synonym
(E) -di-tert-butyl 4,4'- (6,6'- (diazene-1,2-diyl) bis (pyridine-6,3-diyl) ) bis (piperazine-1-carboxylate)

Chemical Information

Tert-butyl 4-[6-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]diazenyl]-3-pyridinyl]piperazine-1-carboxylate
CAS Number2399424-46-3
PubChem CID168444892
IUPAC Nametert-butyl 4-[6-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]diazenyl]-3-pyridinyl]piperazine-1-carboxylate
Molecular FormulaC28H40N8O4
Molecular Weight552.7
XLogP3.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity803
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)N=NC3=NC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C
InChI
InChI=1S/C28H40N8O4/c1-27(2,3)39-25(37)35-15-11-33(12-16-35)21-7-9-23(29-19-21)31-32-24-10-8-22(20-30-24)34-13-17-36(18-14-34)26(38)40-28(4,5)6/h7-10,19-20H,11-18H2,1-6H3
InChIKey
SVQHHRZNSGTVJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-butyl 4-[6-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]diazenyl]-3-pyridinyl]piperazine-1-carboxylate
CAS: 2399424-46-3
CID: 168444892
Formula: C28H40N8O4
MW: 552.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.7
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass552.31725179
Monoisotopic Mass552.31725179
Topological Polar Surface Area116 Ų
Heavy Atom Count40
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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