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PD 0332991 HCl

PD 0332991 HCl structure

CAS No:
827022-32-2
Formula:
C24H30ClN7O2
Chemical Name:
PD 0332991 HCl
Synonyms:
PD 0332991 HCl;PD-0332991 (Palbociclib);PD 0332991 hydrochloride;Palbociclib HCl;Palbociclib (hydrochloride);Palbociclib (PD-0332991) HCl;6-acetyl-8-cyclopentyl-5-Methyl-2-(5-(piperazin-1-yl)pyridin-2-ylaMino)pyrido[2,3-d]pyriMidin-7(8H)-one hydrochloride;6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride Palbociclib (PD-0332991) HCl
Categories:
Active Pharmaceutical Ingredients > Inhibitor Drugs

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Description

Palbociclib hydrochloride is a highly selective CDK4/6 inhibitor with IC50s of 11 nM and 16 nM, respectively.

PD 0332991 HCl Basic Attributes

Molecular Weight：

483.9937

Exact Mass：

483.214966

EC Number：

1592732-453-0

UNII：

BKC4F3Q5XL

DSSTox ID：

DTXSID00465655

HScode：

29399990

Characteristics

PSA：

103

XLogP3：

4.23460

Boiling Point：

727ºC at 760 mmHg

Flash Point：

393.5ºC

PD 0332991 HCl Use and Manufacturing

Preparation of 6-ACETVL-8-CVCLOPENTVI-5-METHYL-2- (5-PIPERAZIN-1- EL-PVRIDIN-2-YLAMINO)- 8H-PVRIDOR2, 3-DLPYRIMIDIN-7-ONE HVDROCHLORIDE Hydrogen chloride gas was bubbled into an ice-bath cooled solution of 4- {6- [8- CYCLOPENTYL-6- (1-ETHOXY-VINYL)-5-METHYL-7-OXO-7, 8-dihydro-pyrido [2, 3-D] idin-2-ylamino]- PYRIDIN-3-YL}-PIPERAZINE-1-CARBOXYLIC acid tert-butyl ester (4.50 g, 0.00783 mol, prepared as in Example 2) in DCM (100 mL). The resulting suspension was stoppered and stirred at RT overnight, then diluted with diethyl ether (200 mL). The solid was collected by filtration, washed with diethyl ether, and dried to give the hydrochloride salt of 6-acetyl-8-cyclopentyl-5- METHYL-2- (5-PIPERAZIN-1-YL-PYRIDIN-2-YLAMINO)-8H-PYRIDO [2, 3-d] pyrimidin-7-one as a yellow solid (4. 01 g, 92 percent).Comparative Example 1C: Preparation of ψ-acetyl-δ-cyclopentyl-S-methyl^-tS-piperazin-i-yl-pyridin^- ylamino)-8H-pyrido[2, 3-c/]pyrimidin-7-one hydrochloride; Hydrogen chloride gas was bubbled into an ice-bath cooled solution of 4-{6-[8-cyclopentyl-6-(1-ethoxy- vinyO-S-methyl-Z-oxo-Z.β-dihydro-pyridop.S-c/lpyrimidin-Z-ylaminol-pyridin-S-ylJ-piperazine-i-carboxylic acid tert-butyl ester (4.50 g, 0.00783 mol, prepared as in 2005-0059670A1 ) in DCM (100 mL). The resulting suspension was stoppered and stirred at RT overnight, then diluted with diethyl ether (200 mL). The solid was collected by filtration, washed with diethyl ether, and dried to give the hydrochloride salt of 6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8/-/-pyrido[2, 3-d]pyrimidin-7-one as a yellow solid (4.01 g, 92 percent). Melting point 2001.5 g (3.35 mmol) palbociclib base and 30 ml ethanol are measured into a device providing intensive stirring, then during boiling 3.18 ml (3.18 mmol) of a 1 M hydrochloric acid solution is added to it drop by drop. The solution is cooled to room temperature, mixed for 93 hours, then this crystalline product is filtered, washed with a small amount of cold ethanol and then MTBE, then dried in the air.Yield: 0.62 g (90.8percent)Mp.: 288—290°CAnalysis with respect to the chemical formula C24H30C1N702 (484.00):Calculated C: 59.56 percent H: 6.25 percent N: 20.26 percent Cl: 7.32 percent. Measured C: 59.40 percent H: 6.26 percent N: 20.00 percent Cl: 7.30 percent. 1H-NMR (DMSO-d6, 400 MHz): 10.21 (bs, 1H), 9.27 (b, 2H), 8.97 (s, 1H), 8.12 (d, 1=2.9 Hz, 1H), 7.92 (d, 1=9.0 Hz, 1H), 7.54 (dd, 11=2.9 Hz, 12=9.1 Hz, 1H), 5.83 (m, 1H), 3.40 (m, 4H), 32.25 (m, 4H), 2.43 (s, 3H), 2.32 (s, 3H), 2.24 (m, 2H), 1.89 (m, 2H), 1.78 (m, 2H), 1.59 (m, 2H). 13C-NMR (DMSO-d6, 125 MHz): 202.52, 160.87, 158.62, 158.37, 154.90, 145.45, 142.48, 142.16, 136.28, 129.53, 125.73, 115.11, 106.86, 53.11, 45.76, 42.61, 31.42, 27.70, 25.25, 13.76.

Computed Properties

Molecular Weight:484.0
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:5
Exact Mass:483.2149509
Monoisotopic Mass:483.2149509
Topological Polar Surface Area:103
Heavy Atom Count:34
Complexity:775
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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