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Palbociclib Impurity 1

CAT: 1299-RM-P020327-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P020327-02Size:25 mg
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CAS Number
2206135-30-8
Synonyms
Di-tert-butyl 4,4'- (6,6'- ((8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-2,6-diyl) bis (azanediyl) ) bis (pyridine-6,3-diyl) ) bis (piperazine-1-carboxylate)
Molecular Formula
C41H55N11O5
Molecular Weight
781.95
Target Alternative Name
Palbociclib
Product Name Synonym
Di-tert-butyl 4,4'- (6,6'- ((8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-2,6-diyl) bis (azanediyl) ) bis (pyridine-6,3-diyl) ) bis (piperazine-1-carboxylate)

Chemical Information

di-tert-Butyl 4,4'-(6,6'-((8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-2,6-diyl)bis(azanediyl))bis(pyridine-6,3-diyl))bis(piperazine-1-carboxylate)
CAS Number2206135-30-8
PubChem CID169435512
IUPAC Nametert-butyl 4-[6-[[8-cyclopentyl-5-methyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
Molecular FormulaC41H55N11O5
Molecular Weight781.9
XLogP5
Topological Polar Surface Area161
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count57
Formal Charge0
Complexity1440
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)C5CCCC5)NC6=NC=C(C=C6)N7CCN(CC7)C(=O)OC(C)(C)C
InChI
InChI=1S/C41H55N11O5/c1-27-31-26-44-37(46-33-15-13-30(25-43-33)49-18-22-51(23-19-49)39(55)57-41(5,6)7)47-35(31)52(28-10-8-9-11-28)36(53)34(27)45-32-14-12-29(24-42-32)48-16-20-50(21-17-48)38(54)56-40(2,3)4/h12-15,24-26,28H,8-11,16-23H2,1-7H3,(H,42,45)(H,43,44,46,47)
InChIKey
ZXAOMPKUBCILTQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of di-tert-Butyl 4,4'-(6,6'-((8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-2,6-diyl)bis(azanediyl))bis(pyridine-6,3-diyl))bis(piperazine-1-carboxylate)
CAS: 2206135-30-8
CID: 169435512
Formula: C41H55N11O5
MW: 781.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight781.9
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass781.43876390
Monoisotopic Mass781.43876390
Topological Polar Surface Area161 Ų
Heavy Atom Count57
Formal Charge0
Complexity1440
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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