General Information of the Compound
Compound ID
CP0000866
Compound Name
6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one Hydrochloride
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Synonyms
LQQ
571190-30-2
6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one
6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one
G9ZF61LE7G
HMR-2934
Ibrance
PD 0332991
PD 332991
PD 332991, PD 0332991, PD0332991
PD-0332991
PD0332991
Palbociclib
Palbociclib(PD0332991)
UNII-G9ZF61LE7G
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Structure
Formula
C24H29N7O2
Molecular Weight
447.543
Canonical SMILES
CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
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InChI
InChI=1S/C24H29N7O2/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/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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InChIKey
AHJRHEGDXFFMBM-UHFFFAOYSA-N
CAS
571190-30-2
Physicochemical Property
logP
2.96582
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
105.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5330286
SID: 12015755
ChEMBL ID
CHEMBL189963
DrugBank ID
DB09073
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000071 MOLM-13
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 96 nM
   TI
   LI
   LO
   TS
CL000163 COLO 205
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 36 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Palbociclib )
Drug Name Palbociclib
Company Onyx Pharmaceuticals; Pfizer
Indication
Breast cancer
Approved
Solid tumour/cancer
Phase 2
Schizophrenia
Terminated
Target(s)
Cyclin-dependent kinase 4 (CDK4)
 Target Info 
Modulator
Cyclin-dependent kinase 6 (CDK6)
 Target Info 
Modulator