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CAS No. : | 827022-32-2 | MDL No. : | |
Formula : | C24H30ClN7O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | STEQOHNDWONVIF-UHFFFAOYSA-N |
M.W : | 483.99 | Pubchem ID : | 11431660 |
Synonyms : |
PD 0332991 monohydrochloride;PD 0332991 (hydrochloride);Palbociclib;Palbociclib HCl
|
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 143.0 |
TPSA : | 105.04 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.39 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.62 |
Log Po/w (WLOGP) : | 3.01 |
Log Po/w (MLOGP) : | 1.83 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.51 |
Solubility : | 0.015 mg/ml ; 0.0000309 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.48 |
Solubility : | 0.0162 mg/ml ; 0.0000334 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.49 |
Solubility : | 0.000157 mg/ml ; 0.000000324 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With hydrogenchloride In dichloromethane at 0 - 20℃; | EXAMPLE 3 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). |
92% | With hydrogenchloride In dichloromethane at 20℃; | 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 2000C. HPLC, C18 reverse phase, 10 percent-95 percent gradient of 0.1 percentTFA/CH3CN in 0.1 percent TFA/H2O during 22 minutes: 99.0 percent at 11.04 minutes. MS (APCI) M+ +1 : calc'd, 448.2, found, 448.3. Anal, calc'd for C24H29N7O2-2.4 H2CM .85 HCI: C, 51.64; H, 6.44; N, 17.56, Cl (total), 11.75. Found: C, 51.31 ; H, 6.41 ; N1 17.20; Cl (total), 12.11. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.8% | With hydrogenchloride In ethanol; water at 20℃; for 93 h; Heating | 1.5 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. |