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PD 0332991 Isethionate 50mg

CAT: 0628-A13811-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A13811-50Size:50 mg
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CAS Number
827022-33-3

Chemical Information

Palbociclib Isethionate

Palbociclib Isethionate is the isethionate salt form of palbociclib, an orally available cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. Palbociclib selectively inhibits cyclin-dependent kinase 4 (CDK4) and 6 (CDK6), thereby inhibiting retinoblastoma (Rb) protein phosphorylation early in the G1 phase leading to cell cycle arrest. This suppresses DNA replication and decreases tumor cell proliferation. CDK4 and 6 are serine/threonine kinases that are upregulated in many tumor cell types and play a key role in the regulation of cell cycle progression.

CAS Number827022-33-3
PubChem CID11478676
IUPAC Name6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid
Molecular FormulaC26H35N7O6S
Molecular Weight573.7
Topological Polar Surface Area186
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity892
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O
InChI
InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)
InChIKey
LYYVFHRFIJKPOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Palbociclib Isethionate
CAS: 827022-33-3
CID: 11478676
Formula: C26H35N7O6S
MW: 573.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass573.23695304
Monoisotopic Mass573.23695304
Topological Polar Surface Area186 Ų
Heavy Atom Count40
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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