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Palbociclib Impurity 112

CAT: 1299-RM-P020412-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P020412-02Size:25 mg
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CAS Number
1974279-20-3
Synonyms
6-acetyl-2- ((5- (4-acetylpiperazin-1-yl) pyridin-2-yl) amino) -8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7 (8H) -one
Molecular Formula
C26H31N7O3
Molecular Weight
489.58
Target Alternative Name
Palbociclib
Product Name Synonym
6-acetyl-2- ((5- (4-acetylpiperazin-1-yl) pyridin-2-yl) amino) -8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7 (8H) -one

Chemical Information

Unii-ect33K4N55
CAS Number1974279-20-3
PubChem CID134146731
IUPAC Name6-acetyl-2-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
Molecular FormulaC26H31N7O3
Molecular Weight489.6
XLogP1.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity894
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)C)C5CCCC5)C(=O)C
InChI
InChI=1S/C26H31N7O3/c1-16-21-15-28-26(30-24(21)33(19-6-4-5-7-19)25(36)23(16)17(2)34)29-22-9-8-20(14-27-22)32-12-10-31(11-13-32)18(3)35/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,27,28,29,30)
InChIKey
CWNCDFOPNJBLHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Unii-ect33K4N55
CAS: 1974279-20-3
CID: 134146731
Formula: C26H31N7O3
MW: 489.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.6
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass489.24883788
Monoisotopic Mass489.24883788
Topological Polar Surface Area112 Ų
Heavy Atom Count36
Formal Charge0
Complexity894
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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