[ CAS No. 1857417-13-0 ] {[proInfo.proName]}

Name: 1857417-13-0|1-((1H-Pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile|99+%
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SKU: A245515
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3d Animation Molecule Structure of 1857417-13-0

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Quality Control of [ 1857417-13-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1857417-13-0 ]

SDS Specification

Alternatived Products of [ 1857417-13-0 ]

Product Details of [ 1857417-13-0 ]

CAS No. :	1857417-13-0	MDL No. :	MFCD28506303
Formula :	C₂₈H₂₇F₃N₈S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DETOMBLLEOZTMZ-UHFFFAOYSA-N
M.W :	564.63	Pubchem ID :	91667931
Synonyms :		Chemical Name :	1-((1H-Pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile

Calculated chemistry of [ 1857417-13-0 ]

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	152.98
TPSA :	126.69 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.75
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	4.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.86
Solubility :	0.0000778 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.18
Solubility :	0.00000374 mg/ml ; 0.0000000066 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.39
Solubility :	0.000000228 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.5

Safety of [ 1857417-13-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1857417-13-0 ]

* 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 [ 1857417-13-0 ]

[ 1857417-13-0 ] Synthesis Path-Downstream 1~18

1
[ 1709863-43-3 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: hydrogenchloride / dichloromethane; methanol; 1,4-dioxane / 20 °C 2: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 3: hydrogenchloride / methanol; water / 1 h / 20 °C

Reference： [1]Borkin, Dmitry; Pollock, Jonathan; Kempinska, Katarzyna; Purohit, Trupta; Li, Xiaoqin; Wen, Bo; Zhao, Ting; Miao, Hongzhi; Shukla, Shirish; He, Miao; Sun, Duxin; Cierpicki, Tomasz; Grembecka, Jolanta [Journal of Medicinal Chemistry, 2016, vol. 59, # 3, p. 892 - 913]

2
[ CAS Unavailable ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 12 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 3 h / 0 - 20 °C 2.1: dichloromethane 3.1: sodium methylate / methanol / -10 - 4 °C 4.1: 5,5-dimethyl-1,3-cyclohexadiene / 0.17 h / Reflux 5.1: potassium hydroxide / methanol / Reflux 6.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / 20 °C 7.1: ammonium hydroxide / dichloromethane / 20 °C 8.1: trichlorophosphate / chloroform / Reflux 9.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 9.2: 1 h / -95 - 90 °C / Inert atmosphere 9.3: 0.5 h / -95 - -70 °C / Inert atmosphere 10.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 11.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 12.1: hydrogenchloride / methanol; water / 1 h / 20 °C

3
[ 83647-43-2 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 11 steps 1.1: dichloromethane 2.1: sodium methylate / methanol / -10 - 4 °C 3.1: 5,5-dimethyl-1,3-cyclohexadiene / 0.17 h / Reflux 4.1: potassium hydroxide / methanol / Reflux 5.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / 20 °C 6.1: ammonium hydroxide / dichloromethane / 20 °C 7.1: trichlorophosphate / chloroform / Reflux 8.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 8.2: 1 h / -95 - 90 °C / Inert atmosphere 8.3: 0.5 h / -95 - -70 °C / Inert atmosphere 9.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 10.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 11.1: hydrogenchloride / methanol; water / 1 h / 20 °C

4
[ 83647-40-9 ]
1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 892 - 913

5
[ 50536-58-8 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / 20 °C 2.1: ammonium hydroxide / dichloromethane / 20 °C 3.1: trichlorophosphate / chloroform / Reflux 4.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 4.2: 1 h / -95 - 90 °C / Inert atmosphere 4.3: 0.5 h / -95 - -70 °C / Inert atmosphere 5.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 6.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 7.1: hydrogenchloride / methanol; water / 1 h / 20 °C

6
[ CAS Unavailable ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: ammonium hydroxide / dichloromethane / 20 °C 2.1: trichlorophosphate / chloroform / Reflux 3.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 3.2: 1 h / -95 - 90 °C / Inert atmosphere 3.3: 0.5 h / -95 - -70 °C / Inert atmosphere 4.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 5.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 6.1: hydrogenchloride / methanol; water / 1 h / 20 °C

7
[ 1857296-50-4 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: trichlorophosphate / chloroform / Reflux 2.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 2.2: 1 h / -95 - 90 °C / Inert atmosphere 2.3: 0.5 h / -95 - -70 °C / Inert atmosphere 3.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 5.1: hydrogenchloride / methanol; water / 1 h / 20 °C

8
[ 1628317-84-9 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: trichlorophosphate; N,N-dimethyl-formamide / 3 h / Reflux 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / Reflux 3: hydrogenchloride / dichloromethane; methanol; 1,4-dioxane / 20 °C 4: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 5: hydrogenchloride / methanol; water / 1 h / 20 °C

9
[ 1857296-36-6 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 9 steps 1.1: 5,5-dimethyl-1,3-cyclohexadiene / 0.17 h / Reflux 2.1: potassium hydroxide / methanol / Reflux 3.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / 20 °C 4.1: ammonium hydroxide / dichloromethane / 20 °C 5.1: trichlorophosphate / chloroform / Reflux 6.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 6.2: 1 h / -95 - 90 °C / Inert atmosphere 6.3: 0.5 h / -95 - -70 °C / Inert atmosphere 7.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 8.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 9.1: hydrogenchloride / methanol; water / 1 h / 20 °C

10
[ CAS Unavailable ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
3.7 g	With hydrogenchloride In methanol; water at 20℃; for 1h;

11
[ 1857296-39-9 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1.1: potassium hydroxide / methanol / Reflux 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / 20 °C 3.1: ammonium hydroxide / dichloromethane / 20 °C 4.1: trichlorophosphate / chloroform / Reflux 5.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 5.2: 1 h / -95 - 90 °C / Inert atmosphere 5.3: 0.5 h / -95 - -70 °C / Inert atmosphere 6.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 7.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 8.1: hydrogenchloride / methanol; water / 1 h / 20 °C

12
[ 1628317-85-0 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / Reflux 2: hydrogenchloride / dichloromethane; methanol; 1,4-dioxane / 20 °C 3: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 4: hydrogenchloride / methanol; water / 1 h / 20 °C

13
[ 1857296-19-5 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: potassium hydride / mineral oil; tetrahydrofuran / 0.08 h / Inert atmosphere 1.2: 1 h / -95 - 90 °C / Inert atmosphere 1.3: 0.5 h / -95 - -70 °C / Inert atmosphere 2.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 3.1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 4.1: hydrogenchloride / methanol; water / 1 h / 20 °C

14
[ 1857296-22-0 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 2: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 3: hydrogenchloride / methanol; water / 1 h / 20 °C

15
[ 1857296-15-1 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 2: hydrogenchloride / methanol; water / 1 h / 20 °C

16
[ 1857296-26-4 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 2: hydrogenchloride / methanol; water / 1 h / 20 °C

17
[ 1857417-13-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In methanol; water

18
[ 1628317-82-7 ]
[ 1857417-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: acetic acid / 4 h / Reflux 2: trichlorophosphate; N,N-dimethyl-formamide / 3 h / Reflux 3: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / Reflux 4: hydrogenchloride / dichloromethane; methanol; 1,4-dioxane / 20 °C 5: triethylamine; sodium tris(acetoxy)borohydride / dichloromethane / 15 h / 20 °C 6: hydrogenchloride / methanol; water / 1 h / 20 °C

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P233	Keep container tightly closed.
P234	Keep only in original container.
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P281	Use personal protective equipment as required.
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Code	Phrase
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P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P321
P322
P330	Rinse mouth.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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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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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H229	Pressurized container: may burst if heated
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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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
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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
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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
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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. 1857417-13-0 ] {[proInfo.proName]}

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Product Details of [ 1857417-13-0 ]

Calculated chemistry of [ 1857417-13-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1857417-13-0 ]

Application In Synthesis of [ 1857417-13-0 ]

[ 1857417-13-0 ] Synthesis Path-Downstream 1~18

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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