[ CAS No. 1234015-52-1 ] {[proInfo.proName]}

Name: 1234015-52-1|5-((5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile|98%
Brand: Ambeed
SKU: A853008
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Quality Control of [ 1234015-52-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1234015-52-1 ]

SDS Specification

Alternatived Products of [ 1234015-52-1 ]

Product Details of [ 1234015-52-1 ]

CAS No. :	1234015-52-1	MDL No. :	MFCD25977016
Formula :	C₁₈H₁₉N₇O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOTGPNHGTYJDEP-UHFFFAOYSA-N
M.W :	365.39	Pubchem ID :	46700756
Synonyms :	Ly2606368;ACR 368	Chemical Name :	5-((5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile

Calculated chemistry of [ 1234015-52-1 ]

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	99.18
TPSA :	134.76 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.46 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0589 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000169 mg/ml ; 0.000000461 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Safety of [ 1234015-52-1 ]

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:

Application In Synthesis of [ 1234015-52-1 ]

* 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 [ 1234015-52-1 ]

[ 1234015-52-1 ] Synthesis Path-Downstream 1~13

1
[ 75-75-2 ]
[ 1234015-52-1 ]
[ 1234015-55-4 ]

Yield	Reaction Conditions	Operation in experiment
74%	In methanol;Sonographic reaction;	Example 4; 5 -(5 -(2-(3 -Aminopropoxy)-6-methoxyphenyl)- 1 H-pyrazol-3 -ylamino)pyrazine-2- carbonitrile methanesulfonic acid salt; -30-5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-lH-pyrazol-3-ylamino)pyrazine-2- carbonitrile (1.0 g, 2.74 mmol) is suspended in MeOH (100 mL). A I M solution of methanesulfonic acid in MeOH (2.74 mL, 2.74 mmol) is added to the mixture dropwise with stirring. The solid nearly completely dissolves and is sonicated and stirred for 15 min, filtered, and concentrated to 50 mL. The solution is cooled overnight at -15 0C and the solid that forms is collected by filtration. The solid is dried in a vacuum oven overnight to give 0.938 g (74%) of a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 1.97 (m, 2H), 2.28 (s, 3H), 2.95 (m, 2H), 3.79 (s, 3H), 4.09 (t, J = 5.9 Hz, 2H), 6.753 (d, J = 8.4 Hz, IH), 6.766 (d, J = 8.4 Hz, IH), 6.85 (br s, IH), 7.33 (t, J = 8.4 Hz, IH), 7.67 (br s, 3H), 8.49 (br s, IH), 8.64 (s, IH), 10.70 (s, IH), 12.31 (s, IH). LC-ES/MS m/z 366.2 [M+l]+.
74%	In methanol; for 0.25h;Sonication;	5-(5-(2-(3-Aminopropoxy)-6-nethoxyphenyl)- IH-pyrazoi-3-yiamino)pyrazine-2- carbonitrile (1.0 g, 2.74 mmol) is suspended in MeOH (100 mL). A 1 M solution of methanesulfonic acid in MeOH (2.74 mL, 2,74 mmol) is added to the mixture dropwisewith stirring. The solid nearly completely dissolves and is sonicated and stirred for 15minutes, filtered, and concentrated to 50 niL. The solution is cooled overnight at -15 Cand the solid that flirnis is collected by filtration. The solid is dried in a vacuum ovenovernight to give (0.93 8 g, 74%) of a yellow solid. ‘H NMR (400 MHz, d6-DMSO) 51.97 (m, 2H), 2.28 (s, 3H), 2.95 (m. 2H), 3.79 (s. 3H), 4.09 (t, J 5.9 Hz, 2H), 6.753 (d, J= 8.4 Hz, IH), 6.766 (d, J = 8.4 Hz, 1H), 6.85 (hr s, IH), 7.33 (t, J = 8.4 Hz, IH), 7.67 (br s, 3H), 8,49 (br s, IFI), 8.64 (s, IFI), 10.70 (s, 1H), 12.31 (s, 11-1). LC-ES/MS m/z 366.2 [M+1]+

Reference： [1]Patent: WO2010/77758,2010,A1 .Location in patent: Page/Page column 29-30
[2]Patent: WO2017/15124,2017,A1 .Location in patent: Page/Page column 24

2
5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile dihydrogen chloride [ No CAS ]
[ 1234015-52-1 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium hydroxide; In dichloromethane; water; at 20℃;Inert atmosphere;	Example 3; 5 -(5 -(2-(3 -Aminopropoxy)-6-methoxyphenyl)- 1 H-pyrazol-3 -ylamino)pyrazine-2- carbonitrile; 5-(5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-lH-pyrazol-3-ylamino)pyrazine-2- carbonitrile dihydrogen chloride salt (3.0 g, 6.84 mmol) is suspended in 200 mL of CH2Cl2. 1 N NaOH is added (200 mL, 200 mmol). The mixture is magnetically stirred under nitrogen at room temperature for 5 h. The solid is collected by filtration and washed thoroughly with water. The filter cake is dried in vacuo at 50 0C overnight to give 2.26 g (90%) of the free base as a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 1.81 (m, 2H), 2.73 (t, J = 6.2 Hz, 2H), 3.82 (s, 3H), 4.09 (t, J = 6.2 Hz, 2H), 6.76 (t, J = 8.2 Hz, 2H), 6.93 (br s, IH), 7.31 (t, J = 8.2 Hz, IH), 8.52 (br s, IH), 8.67 (s, IH). LC- MS /ES m/z 366.2 [M+ 1]+.
90%	With sodium hydroxide; In dichloromethane; water; at 20℃; for 5.0h;Inert atmosphere;	5-(5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile dihydrogen chloride salt (3.0 g, 6.84 mmol) is suspended in 200 mL of CH2Cl2.1N NaOH is added (200 mL, 200 mmol). The mixture is magnetically stirred under nitrogen at room temperature for 5 h. The solid is collected by filtration and washed thoroughly with water. The filter cake is dried in vacuo at 50 C. overnight to give 2.26 g (90%) of the free base as a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 1.81 (m, 2H), 2.73 (t, J=6.2 Hz, 2H), 3.82 (s, 3H), 4.09 (t, J=6.2 Hz, 2H), 6.76 (t, J=8.2 Hz, 2H), 6.93 (br s, 1H), 7.31 (t, J=8.2 Hz, 1H), 8.52 (br s, 1H), 8.67 (s, 1H). LC-MS/ES m/z 366.2 [M+1]+.
90%	With sodium hydroxide; In dichloromethane; at 20℃; for 5.0h;Inert atmosphere;	5-(5-(2-(3-Aniinopropoxy)-6-methoxyphenyi)- IH-pyrazol-3-ylarnino)pyrazine-2-carbonitrile dihydrogen chloride salt (3.0 g, 6,84 mniol) is suspended in CH2CI2 (200 ml ‘ 1 N 1aOH is added (200 ml , 200 rnmol) Ihe mixture is magnLflcally stirred under nitrogen at room temperature for 5 hours. The solid is collected by filtration and washed thoroughly with water. The filter cake is dried in vacuo at 50 C overnight to give (2.26 g, 90%) of the free base as a yellow solid. ‘H NMR (400 MHz, d-DMSO) 1.81 (m, 2H), 2.73 (t, J 6.2 Hz, 2H), 3.82 (s. 3H), 4.09 (t, J 6.2 Hz, 211), 6.76 (t, J8.2 2H), 6.93 (br s, 1H), 7.31 (t, J 8.2 Hz, IH), 8.52 (br s, IH), 8.67 (s, 1H). LCMS/ES mz 366.2 [M+1]+

Reference： [1]Patent: WO2010/77758,2010,A1 .Location in patent: Page/Page column 29
[2]Patent: US2011/144126,2011,A1 .Location in patent: Page/Page column 11
[3]Patent: WO2017/15124,2017,A1 .Location in patent: Paragraph 23; 24

3
[ 1234015-59-8 ]
[ 1234015-60-1 ]
[ 1234015-52-1 ]

Yield	Reaction Conditions	Operation in experiment
		Example 1; 5-(5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-lH-pyrazol-3-ylamino)pyrazine-2- carbonitrile formic acid salt; -21-A l M solution of lithium hexamethyl disilazane in THF (7.6 mL, 7.6 mmol) is added slowly to a stirred solution of tert-butyl 3-(2-acetyl-3- methoxyphenoxy)propylcarbamate (1.08 g , 3.17 mmol) in dry THF (25 mL) at room temperature. After stirring for 10 min, 5-isothiocyanatopyrazine-2-carbonitrile (0.510 g, 3.17 mmol) in THF (4 mL) is added and stirring is continued for 30 min. The reaction mixture is concentrated, and redissolved in ethanol (50 mL) and acetic acid (5 mL), followed by addition of hydrazine hydrate (2 mL). The resulting reaction mixture was then heated to 120 0C for 2 min. The reaction mixture is then cooled to room temperature, diluted with water (100 mL), and extracted with ethyl acetate (2 x 100 mL). The organic portion is dried over anhydrous Na2SO4, filtered, and concentrated. The crude product is redissolved in dichloromethane (50 mL) and treated with trifluoroacetic acid (10 mL) and stirred at room temp for 15 min. The solvent is removed and the crude product (1.20 g) is purified using preparative HPLC to afford 0.046 g of the title compound. LC-ES/MS m/z 366.1 [M+H]+.

Reference： [1]Patent: WO2010/77758,2010,A1 .Location in patent: Page/Page column 20-21

4
[ 113305-94-5 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1

5
[ 1234015-62-3 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1
[2]Patent: US2011/144126,2011,A1
[3]Patent: WO2017/15124,2017,A1

6
[ 1234015-65-6 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1
[2]Patent: WO2017/15124,2017,A1

7
[ 1234015-66-7 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1
[2]Patent: WO2017/15124,2017,A1

8
[ 1234015-67-8 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1

9
[ 1234015-68-9 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1

10
[ 1234015-69-0 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1

11
[ 75-75-2 ]
[ 1234015-52-1 ]
prexasertib [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	In methanol; at -15℃;Sonication;	5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile (1.0 g, 2.74 mmol) is suspended in MeOH (100 mL). A 1 M solution of methanesulfonic acid in MeOH (2.74 mL, 2.74 mmol) is added to the mixture dropwise with stirring. The solid nearly completely dissolves and is sonicated and stirred for 15 min, filtered, and concentrated to 50 mL. The solution is cooled overnight at -15 C. and the solid that forms is collected by filtration. The solid is dried in a vacuum oven overnight to give 0.938 g (74%) of a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 1.97 (m, 2H), 2.28 (s, 3H), 2.95 (m, 2H), 3.79 (s, 3H), 4.09 (t, J=5.9 Hz, 2H), 6.753 (d, J=8.4 Hz, 1H), 6.766 (d, J=8.4 Hz, 1H), 6.85 (br s, 1H), 7.33 (t, J=8.4 Hz, 1H), 7.67 (br s, 3H), 8.49 (br s, 1H), 8.64 (s, 1H), 10.70 (s, 1H), 12.31 (s, 1H). LC-ES/MS m/z 366.2 [M+1]+.

Reference： [1]Patent: US2011/144126,2011,A1 .Location in patent: Page/Page column 11-12

12
[ 1234015-63-4 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1
[2]Patent: WO2017/15124,2017,A1

13
[ 1234015-64-5 ]
[ 1234015-52-1 ]

Reference： [1]Patent: US2011/144126,2011,A1
[2]Patent: WO2017/15124,2017,A1

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
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H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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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
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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
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H361d	Suspected of damaging the unborn child
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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
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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. 1234015-52-1 ] {[proInfo.proName]}

Quality Control of [ 1234015-52-1 ]

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Product Details of [ 1234015-52-1 ]

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Physicochemical Properties

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Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1234015-52-1 ]

Application In Synthesis of [ 1234015-52-1 ]

[ 1234015-52-1 ] Synthesis Path-Downstream 1~13

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry