[ CAS No. 1218789-33-3 ] {[proInfo.proName]}

Name: 1218789-33-3|N-Cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine|95%
Brand: Ambeed
SKU: A698868
Price: 37.0 USD
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Rating: 93 (32 reviews)

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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 1218789-33-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1218789-33-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1218789-33-3 ]

SDS Specification

Alternatived Products of [ 1218789-33-3 ]

Product Details of [ 1218789-33-3 ]

CAS No. :	1218789-33-3	MDL No. :	MFCD07375178
Formula :	C₁₃H₂₀BN₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNCUDGRKLRQDMW-UHFFFAOYSA-N
M.W :	261.13	Pubchem ID :	46739651
Synonyms :

Calculated chemistry of [ 1218789-33-3 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.31
TPSA :	56.27 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.421 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.352 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0324 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Safety of [ 1218789-33-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1218789-33-3 ]

* 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.

Downstream synthetic route of [ 1218789-33-3 ]

[ 1218789-33-3 ] Synthesis Path-Downstream 1~6

1
[ 1414558-56-7 ]
[ 1218789-33-3 ]
[ 1610373-75-5 ]

Yield	Reaction Conditions	Operation in experiment
13%	With potassium phosphate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tricyclohexylphosphine In 1,4-dioxane at 100℃; for 16h; Inert atmosphere; Sealed tube;	20.C Step C: 1 -(3 -(2-(cyclopropylamino)pyrimidin-5 -yl)-4-methyl- 1 -phenyl- 1 Hpyrazol-5-vl)-3-((3 S,4R)-4-(3 ,4-difluorophenyl)- 1 -(2-methoxyethyl)pyrrolidin-3-yl)urea L005731 Step C: 1 -(3 -(2-(cyclopropylamino)pyrimidin-5 -yl)-4-methyl- 1 -phenyl- 1 Hpyrazol-5-vl)-3-((3 S,4R)-4-(3 ,4-difluorophenyl)- 1 -(2-methoxyethyl)pyrrolidin-3-yl)urea: 1- (3-Bromo-4-methyl- 1 -phenyl- 1 H-pyrazol-5-yl)-3-((3S,4R)-4-(3 ,4-difluorophenyl)- 1 -(2- methoxyethyl) pyrrolidin-3-yl)urea (100 mg, 0.19 mmol), N-cyclopropyl-5-(4,4,5,5- tetramethyl- 1,3 ,2-dioxaborolan-2-yl)pyrimidin-2-amine (147 mg, 0.56 mmol) and tricyclohexyl phosphine (11 mg, 0.04 mmol) were combined in 1,4-dioxanes (3 mL) and purged with Argon for 5 minutes. Pd2ba3 (17 mg, 0.02 mmol) and K3P04 (432 jiL, 1.3M, 0.56 mmol) were added and the mixture purged with Argon for a further 30 seconds then sealed and stirred at 100 °C for 16 hours. The cooled mixture was filtered and the filtrate was partitioned between water (20 mL) and EtOAc (20 mL). The aqueous layer was extracted with EtOAc (2 x 10 mE) and the combined organic phases were washed with brine (10 mL), dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by silica column chromatography eluting with 2.5-5% MeOHJDCM, then triturated with DCM, filtered and the filtrate concentrated to afford the title compound (14 mg, 13% yield) as a pale yellow solid. MS (apci) mlz = 589.3 (M+H).

Reference： [1]Current Patent Assignee: PFIZER INC - WO2014/78323, 2014, A1 Location in patent: Paragraph 00573

2
[ 1218789-33-3 ]
3-bromo-N-alpha-[(trans-4-[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide [ No CAS ]
N-alpha-[(trans-4-[(tert-Butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-3-[2-(cyclopropylamino)pyrimidin-5-yl]-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In water; dimethyl sulfoxide at 110℃; for 1.5h; Microwave irradiation;	118A Example 118A N-alpha-[(trans-4-[(tert-Butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-3-[2-(cyclopropylamino)pyrimidin-5-yl]-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide Example 118A N-alpha-[(trans-4-[(tert-Butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-3-[2-(cyclopropylamino)pyrimidin-5-yl]-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide 3-Bromo-N-alpha-[(trans-4-[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide (150 mg, 0.24 mmol) and N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-amine (94 mg, 0.36 mmol) were dissolved in dimethyl sulphoxide (2 ml), and tetrakis(triphenylphosphine)palladium(0) (28 mg, 24 μmol), sodium carbonate (76 mg, 0.72 mmol) and water (0.36 ml, 20 mmol) were added. The reaction mixture was stirred at 110° C. in a microwave (Biotage Initiator) for 90 min, cooled, filtered and purified by chromatography via HPLC (Method 10). This gave 44 mg (27% of theory) of the title compound. LC-MS (Method 4): Rt=1.11 min; MS (ESIpos): m/z=681.4 [M+H]+.

Reference： [1]Current Patent Assignee: BAYER AG - US2016/244437, 2016, A1 Location in patent: Paragraph 1138; 1139; 1140

3
[ 1218789-33-3 ]
N-(4-bromo-3-[(dimethylamino)methylidene]sulfamoyl}phenyl)-2-(2-chlorophenyl)acetamide hydrochloride [ No CAS ]
2-(2-chlorophenyl)-N-(4-[2-(cyclopropylamino)pyrimidin-5-yl]-3-[(dimethylamino)methylidene]sulfamoyl}phenyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium fluoride; bis(tri-t-butylphosphine)palladium⁽⁰⁾ In N,N-dimethyl-formamide at 100℃; for 2h; Molecular sieve; Inert atmosphere;	299 2-(2-Chlorophenyl)-N-{4-[2-(cyclopropylamino)pyrimidin-5-yl]-3- sulfamoylphenyl}acetamide DMF was dried over molecular sieves and purged with argon. Then N-(4-bromo-3- [(dimethylamino)methylidene]sulfamoyl}phenyl)-2-(2-chlorophenyl)acetamide hydrochloride (1:1) (250 mg, 505 pmol), N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)pyrimidin-2-amine (264 mg, 1.01 mmol) and potassium fluoride (64.5 mg, 1.11 mmol) were dissolved in dry and degased DMF (7.7 ml) and the solution waspurged again with argon for 5 minutes followed by addition of bis(tri-tertbutylphosphine)palladium(0) (CAS 53199-31-8) (12.9 mg, 25.2 pmol) and the solution was purged again with argon. The reaction was heated for 2h at 10000. Afterwards the mixture was filtered over Celite, the solvent was removed under reduced pressure and the crude was used without further purification in the next step.

Reference： [1]Current Patent Assignee: BAYER AG - WO2017/191000, 2017, A1 Location in patent: Page/Page column 400

4
[ 1218789-33-3 ]
N-(4-bromo-3-[(dimethylamino)methylidene]sulfamoyl}phenyl)-2-(2-chlorophenyl)acetamide hydrochloride [ No CAS ]
2-(2-chlorophenyl)-N-{4-[2-(cyclopropylamino)pyrimidin-5-yl]-3-sulfamoylphenyl}acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium fluoride; bis(tri-t-butylphosphine)palladium⁽⁰⁾ / N,N-dimethyl-formamide / 2 h / 100 °C / Molecular sieve; Inert atmosphere 2: ammonium hydroxide / methanol / 4 h / 20 °C

Reference： [1]Current Patent Assignee: BAYER AG - WO2017/191000, 2017, A1

5
[ 886366-20-7 ]
[ 73183-34-3 ]
[ 1218789-33-3 ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; potassium acetate In 1,4-dioxane at 80℃; Inert atmosphere; Sealed tube;	322.4 Step 4: N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine A mixture of 5-bromo-N-cyclopropyl-pyrimidin-2-amine (600 mg, 2.8 mmol), 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (1.1 g, 4.2 mmol), potassium acetate (550 mg, 5.6 mmol) and PdCl2(PPh3)2(393 mg, 0.56 mmol) in 1,4-dioxane (20 mL) under a nitrogen atmosphere was stirred overnight at 80° C. in a sealed tube. The solvent was removed under reduced pressure and the residue was purified by silica gel column chromatography to afford the title compound as a yellow solid. LCMS (M+H)+ 180 (M-pinacol).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - US2018/296543, 2018, A1 Location in patent: Paragraph 0706; 0712; 0713

6
[ 1218789-33-3 ]
2-chloro-6-[4-(4-chloro-1-methyl-6-oxo-3-pyridyl)pyrazol-1-yl]benzonitrile [ No CAS ]
2-chloro-6-[4-[4-[2-(cyclopropylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridyl]pyrazol-1-yl]benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
22%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In 1,4-dioxane; water at 80℃; for 2.5h; Inert atmosphere; Sealed tube;	322.5 Step 5: 2-chloro-6-[4-[4-[2-(cyclopropylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridyl]pyrazol-1-yl]benzonitrile A mixture of the title compound from Step 2 (100 mg, 0.29 mmol), the title compound from Step 4 (227 mg, 0.87 mmol), Na2CO3 (92 mg, 0.87 mmol), Pd(PPh3)4(67 mg, 0.06 mmol) in 1,4-dioxane (15 mL) and water (3 mL) in a sealed tube was degassed and stirred under nitrogen at 80° C. for 2.5 h. The reaction mixture was diluted with water, extracted with ethyl acetate and washed with brine. The organic layer was dried over sodium sulfate and concentrated under reduced pressure. The residue was purified by preparative-HPLC to afford the title compound as a white solid (29.4 mg, 22%). 1H NMR (CD3OD, 400 MHz) δ 88.32 (d, 2H), 8.15 (s, 1H), 7.91 (s, 1H), 7.80-7.67 (m, 4H), 6.65 (S, 1H), 3.66-3.48 (m, 3H), 2.71 (s, 1H), 0.89-0.84 (d, 2H), 0.67-0.63 (d, 2H). LCMS (M+H)+ 444.

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - US2018/296543, 2018, A1 Location in patent: Paragraph 0706; 0714; 0715

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[ 1218789-33-3 ]

Organoboron

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Esters

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Amines

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Related Parent Nucleus of
[ 1218789-33-3 ]

Pyrimidines

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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1218789-33-3 ] {[proInfo.proName]}

Quality Control of [ 1218789-33-3 ]

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Druglikeness

Water Solubility

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[ 1218789-33-3 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 1218789-33-3 ]

Organoboron

Esters

Amines

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Pyrimidines

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[ 1218789-33-3 ]

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[ 1218789-33-3 ]