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Palbociclib Impurity X

CAT: 1299-RM-P020324-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P020324-02Size:25 mg
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CAS Number
1651214-74-2
Synonyms
Tert-butyl 4- (6- ((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl) amino) pyridin-3-yl) piperazine-1-carboxylate
Molecular Formula
C29H37N7O4
Molecular Weight
547.65
Target Alternative Name
Palbociclib
Product Name Synonym
Tert-butyl 4- (6- ((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl) amino) pyridin-3-yl) piperazine-1-carboxylate

Chemical Information

Tert-butyl 4-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine-1-carboxylate
CAS Number1651214-74-2
PubChem CID118906233
IUPAC Nametert-butyl 4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
Molecular FormulaC29H37N7O4
Molecular Weight547.6
XLogP3.1
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity997
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)C5CCCC5)C(=O)C
InChI
InChI=1S/C29H37N7O4/c1-18-22-17-31-27(33-25(22)36(20-8-6-7-9-20)26(38)24(18)19(2)37)32-23-11-10-21(16-30-23)34-12-14-35(15-13-34)28(39)40-29(3,4)5/h10-11,16-17,20H,6-9,12-15H2,1-5H3,(H,30,31,32,33)
InChIKey
QVJKVBFRYVEWGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-butyl 4-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine-1-carboxylate
CAS: 1651214-74-2
CID: 118906233
Formula: C29H37N7O4
MW: 547.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight547.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass547.29070269
Monoisotopic Mass547.29070269
Topological Polar Surface Area121 Ų
Heavy Atom Count40
Formal Charge0
Complexity997
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