[ CAS No. 1257704-57-6 ] {[proInfo.proName]}

Name: 1257704-57-6|N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine|98%
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SKU: A153169
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Quality Control of [ 1257704-57-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1257704-57-6 ]

SDS Specification

Alternatived Products of [ 1257704-57-6 ]

Product Details of [ 1257704-57-6 ]

CAS No. :	1257704-57-6	MDL No. :	MFCD22683932
Formula :	C₂₄H₂₆N₆O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFZKSQIFOZZIAQ-UHFFFAOYSA-N
M.W :	462.57	Pubchem ID :	57336812
Synonyms :		Chemical Name :	N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Calculated chemistry of [ 1257704-57-6 ]

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.32
TPSA :	91.22 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00459 mg/ml ; 0.00000992 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00446 mg/ml ; 0.00000964 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.0000333 mg/ml ; 0.0000000719 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

Safety of [ 1257704-57-6 ]

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 [ 1257704-57-6 ]

* 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.

Upstream synthesis route of [ 1257704-57-6 ]
Downstream synthetic route of [ 1257704-57-6 ]

[ 1257704-57-6 ] Synthesis Path-Upstream 1~10

1
[ 747413-17-8 ]
[ 1257704-13-4 ]
[ 1257704-57-6 ]

Yield	Reaction Conditions	Operation in experiment
0.07 g	at 80℃; for 72 h; Inert atmosphere; Sealed tube	To an oven dried tube is added palladium acetate (about 10 mg) and 2,2’-bis-dicyclohexylphosphanylbiphenyl(about 30 mg), 8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamine (about 75 mg), 1-(3-bromo-phenyl)-4-methylpiperazine (about 80 mg), a suitable base, such as cesium carbonate (about 270 mg) anda suitable solvent, such as 1,4-dioxane (about 5 mL). The tube is evacuated and backflushed with nitrogen threetimes. The tube is sealed and heated at about 80°C for about 72 hours. The mixture is cooled to room temperatureand the product isolated in a suitable manner. For example, the cooled mixture may be diluted with dichloromethane(about 10 mL), filtered through a plug of diatomaceous earth, rinsed with dichloromethane and evaporated. Thematerial may then be purified, e.g., via chromatography, e.g., utilizing an ISCO automated purification apparatus(e.g., amine modified silica gel column 5percent→100percent ethyl acetate in hexanes). [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine (i.e., COMPOUND A) is isolated as a yellowsolid (about 0.07 g). MP = 232-234 °C. 1H NMR (400 MHz, CDCl3, δ, ppm): 8.49 (d, J=7.2 Hz, 1H), 8.25 (d, J=7.5Hz, 2H), 8.08 (d, J=7.9 Hz, 2H), 7.65 (d, J=7.7 Hz, 1H), 7.38 (s, 1H), 7.27-7.20 (m, 1H), 7.04-6.95 (m, 2H), 6.84 (s,1H), 6.60 (d, J=8.0 Hz, 1H), 3.30-3.25 (m, 4H), 3.10 (s, 3H), 2.63-2.58 (m, 4H), 2.38 (s, 3H). MS = 463 (MH)+

Reference： [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 11, p. 5243 - 5254
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[3] Patent: EP2648728, 2016, B1, . Location in patent: Paragraph 0047

2
[ 13534-99-1 ]
[ 1257704-57-6 ]

Reference： [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 11, p. 5243 - 5254
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[3] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[4] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[5] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[6] Patent: EP2648728, 2016, B1,

3
[ 1124382-72-4 ]
[ 1257704-57-6 ]

4
[ 1124383-00-1 ]
[ 1257704-57-6 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[3] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[4] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[5] Patent: EP2648728, 2016, B1,

5
[ 149104-88-1 ]
[ 1257704-57-6 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091

6
[ 31197-30-5 ]
[ 1257704-57-6 ]

Reference： [1] Patent: EP2648728, 2016, B1,

7
[ 1257704-13-4 ]
[ 1257704-57-6 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091

8
[ 108-36-1 ]
[ 1257704-57-6 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091

9
[ 109-01-3 ]
[ 1257704-57-6 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091

10
[ 1257706-00-5 ]
[ 148546-99-0 ]
[ 1257704-57-6 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 1257704-57-6 ] {[proInfo.proName]}

Quality Control of [ 1257704-57-6 ]

Related Doc. of [ 1257704-57-6 ]

Product Details of [ 1257704-57-6 ]

Calculated chemistry of [ 1257704-57-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1257704-57-6 ]

Application In Synthesis of [ 1257704-57-6 ]

[ 1257704-57-6 ] Synthesis Path-Upstream 1~10

[ 1257704-57-6 ] Synthesis Path-Downstream 1~2

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