[ CAS No. 1429881-91-3 ] {[proInfo.proName]}

Name: 1429881-91-3|trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol|98+%
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SKU: A321872
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2D 3D

Structure of 1429881-91-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1429881-91-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1429881-91-3 ]

SDS Specification

Alternatived Products of [ 1429881-91-3 ]

Product Details of [ 1429881-91-3 ]

CAS No. :	1429881-91-3	MDL No. :	MFCD28142874
Formula :	C₂₈H₄₀N₆O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJSHVHLADKXCML-UHFFFAOYSA-N
M.W :	476.66	Pubchem ID :	73425588
Synonyms :

Calculated chemistry of [ 1429881-91-3 ]

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.57
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	151.54
TPSA :	69.45 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00369 mg/ml ; 0.00000775 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00322 mg/ml ; 0.00000675 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000552 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.56

Safety of [ 1429881-91-3 ]

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 [ 1429881-91-3 ]

* 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 [ 1429881-91-3 ]

[ 1429881-91-3 ] Synthesis Path-Downstream 1~10

1
[ 477593-21-8 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine / toluene / 2.5 h / 60 °C / Inert atmosphere 2: tetrabutyl ammonium fluoride / tetrahydrofuran / 5 h / 65 °C 3: 1H-imidazole / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 4: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 5: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 6: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 7: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

Reference： [1]Zhang, Weihe; Deryckere, Deborah; Hunter, Debra; Liu, Jing; Stashko, Michael A.; Minson, Katherine A.; Cummings, Christopher T.; Lee, Minjung; Glaros, Trevor G.; Newton, Dianne L.; Sather, Susan; Zhang, Dehui; Kireev, Dmitri; Janzen, William P.; Earp, H. Shelton; Graham, Douglas K.; Frye, Stephen V.; Wang, Xiaodong [Journal of Medicinal Chemistry, 2014, vol. 57, # 16, p. 7031 - 7041]

2
[ 1621619-11-1 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: tetrabutyl ammonium fluoride / tetrahydrofuran / 5 h / 65 °C 2: 1H-imidazole / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 3: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 4: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 5: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 6: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

3
[ 1621619-12-2 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 1H-imidazole / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 2: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 3: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 4: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 5: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

4
[ 1621619-13-3 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 4: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

5
[ 1621619-14-4 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	With hydrogenchloride In 1,4-dioxane; methanol; dichloromethane at 20℃; for 2h;

6
[ 27489-62-9 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 8 h / 0 - 20 °C 2: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine / toluene / 2.5 h / 60 °C / Inert atmosphere 3: tetrabutyl ammonium fluoride / tetrahydrofuran / 5 h / 65 °C 4: 1H-imidazole / N,N-dimethyl-formamide / 1 h / 0 - 20 °C 5: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 6: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 7: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 8: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

7
[ 1060816-58-1 ]
trans-4-(2-(butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7031 - 7041

8
[ 103202-62-6 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: (trimethyl-λ5-phosphanyliden)acetonitrile / toluene; tetrahydrofuran / 16 h / Reflux 2: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 4: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

9
[ 1392804-15-7 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 95 °C 2: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 3: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

10
[ 1429882-29-0 ]
[ 1429881-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / water; 1,4-dioxane / 2 h / 90 °C 2: hydrogenchloride / methanol; 1,4-dioxane; dichloromethane / 2 h / 20 °C

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P222	Do not allow contact with air.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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Code	Phrase
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P304	IF INHALED:
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P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P413
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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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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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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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
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H310	Fatal in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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H318	Causes serious eye damage
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H320	Causes eye irritation
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H331	Toxic if inhaled
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H371	May cause damage to organs
H372	Causes 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. 1429881-91-3 ] {[proInfo.proName]}

Quality Control of [ 1429881-91-3 ]

Related Doc. of [ 1429881-91-3 ]

Product Details of [ 1429881-91-3 ]

Calculated chemistry of [ 1429881-91-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1429881-91-3 ]

Application In Synthesis of [ 1429881-91-3 ]

[ 1429881-91-3 ] Synthesis Path-Downstream 1~10

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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