Palbociclib Impurity 71

CAT: 1299-RM-P020371-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P020371-01Size:10 mg

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CAS Number

2242625-36-9

Synonyms

3- (2-chloro-4- (cyclopentylamino) pyrimidin-5-yl) but-2-enoic acid

Molecular Formula

C13H16ClN3O2

Molecular Weight

281.74

Target Alternative Name

Palbociclib

Product Name Synonym

3- (2-chloro-4- (cyclopentylamino) pyrimidin-5-yl) but-2-enoic acid

Chemical Information

(E)-3-[2-chloro-4-(cyclopentylamino)pyrimidin-5-yl]but-2-enoic acid

CAS Number	2242625-36-9
PubChem CID	162421790
IUPAC Name	(E)-3-[2-chloro-4-(cyclopentylamino)pyrimidin-5-yl]but-2-enoic acid
Molecular Formula	C13H16ClN3O2
Molecular Weight	281.74
XLogP	3.3
Topological Polar Surface Area	75.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	356

SMILES

C/C(=C\C(=O)O)/C1=CN=C(N=C1NC2CCCC2)Cl

InChI

InChI=1S/C13H16ClN3O2/c1-8(6-11(18)19)10-7-15-13(14)17-12(10)16-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,18,19)(H,15,16,17)/b8-6+

InChIKey

JYFDYAZUWPKGFU-SOFGYWHQSA-N

Chemical Structure

2D Structure

CAS: 2242625-36-9

CID: 162421790

Formula: C13H16ClN3O2

MW: 281.74

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	281.74
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	281.0931045
Monoisotopic Mass	281.0931045
Topological Polar Surface Area	75.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	356
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes