[ CAS No. 1096708-71-2 ] {[proInfo.proName]}

Name: 1096708-71-2|(R)-2-(1-(6-Amino-5-chloropyrimidine-4-carboxamido)ethyl)-N-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)thiazole-5-carboxamide|98%
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SKU: A107516
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2D 3D

Structure of 1096708-71-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1096708-71-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1096708-71-2 ]

SDS Specification

Alternatived Products of [ 1096708-71-2 ]

Product Details of [ 1096708-71-2 ]

CAS No. :	1096708-71-2	MDL No. :	MFCD22571730
Formula :	C₁₇H₁₂Cl₂F₃N₇O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWMJHAFYPMOMGF-ZCFIWIBFSA-N
M.W :	506.29	Pubchem ID :	25161177
Synonyms :	TAK-580;MLN2480;BUB 024;DAY-101;BSK1369;AMG-2112819;BIIB-024	Chemical Name :	(R)-2-(1-(6-Amino-5-chloropyrimidine-4-carboxamido)ethyl)-N-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)thiazole-5-carboxamide

Calculated chemistry of [ 1096708-71-2 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.43
TPSA :	164.02 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00934 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000394 mg/ml ; 0.000000779 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000304 mg/ml ; 0.00000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

Safety of [ 1096708-71-2 ]

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 [ 1096708-71-2 ]

* 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 [ 1096708-71-2 ]

[ 1096708-71-2 ] Synthesis Path-Downstream 1~7

1
[ 1095824-76-2 ]
6-amino-5-chloro-N-[(1R)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: ammonium salicylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-PTBP-Skewphos / tetrahydrofuran / 1.5 h / 40 °C / Autoclave 2.2: 24 h / 40 °C / 37503.8 Torr / Autoclave 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: ammonium salicylate; bis(1,5-cyclooctadiene)iridium(I) tetrafluoroborate; (R,R)-PTBP-Skewphos / tetrahydrofuran / 2 h / 50 °C 2.2: 20 h / 50 °C / 22502.3 Torr 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: ammonium salicylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-PTBP-Skewphos; N-benzyl-N,N,N-triethylammonium chloride; hydrogen / isopropyl alcohol / 22 h / 50 °C / 22502.3 Torr / Autoclave 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate; ammonium salicylate; C₃₉H₃₉FeNP₂; hydrogen / tetrahydrofuran / 22 h / 50 °C / 22502.3 Torr 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 5 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 4.1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 5 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 3.2: 23 h / 50 °C / Autoclave 4.1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 6 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 4.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 4.2: 20 °C 5.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 6.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 6 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 3.2: 23 h / 50 °C / Autoclave 4.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 4.2: 20 °C 5.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 6.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

Reference： [1]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[2]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[3]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[4]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[5]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[6]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[7]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[8]Current Patent Assignee: DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1

2
[ 1095824-77-3 ]
[ 1096708-71-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: ammonium salicylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-PTBP-Skewphos / tetrahydrofuran / 1.5 h / 40 °C / Autoclave 2.2: 24 h / 40 °C / 37503.8 Torr / Autoclave 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: ammonium salicylate; bis(1,5-cyclooctadiene)iridium(I) tetrafluoroborate; (R,R)-PTBP-Skewphos / tetrahydrofuran / 2 h / 50 °C 2.2: 20 h / 50 °C / 22502.3 Torr 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: ammonium salicylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-PTBP-Skewphos; N-benzyl-N,N,N-triethylammonium chloride; hydrogen / isopropyl alcohol / 22 h / 50 °C / 22502.3 Torr / Autoclave 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

	Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate; ammonium salicylate; C₃₉H₃₉FeNP₂; hydrogen / tetrahydrofuran / 22 h / 50 °C / 22502.3 Torr 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 5 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 4.1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 5 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 3.2: 23 h / 50 °C / Autoclave 4.1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 6 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 4.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 4.2: 20 °C 5.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 6.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 6 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / 1,2-dimethoxyethane / 2 h / 10 - 35 °C 1.2: 2 h / 5 - 50 °C 2.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 3.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 3.2: 23 h / 50 °C / Autoclave 4.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 4.2: 20 °C 5.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 6.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

Reference： [1]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[2]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[3]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[4]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[5]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[6]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[7]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1
[8]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1

3
[ 1095825-46-9 ]
[ 1096708-71-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: ammonium salicylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-PTBP-Skewphos / tetrahydrofuran / 1.5 h / 40 °C / Autoclave 1.2: 24 h / 40 °C / 37503.8 Torr / Autoclave 2.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 2 steps 1.1: ammonium salicylate; bis(1,5-cyclooctadiene)iridium(I) tetrafluoroborate; (R,R)-PTBP-Skewphos / tetrahydrofuran / 2 h / 50 °C 1.2: 20 h / 50 °C / 22502.3 Torr 2.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 2 steps 1: ammonium salicylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; (R,R)-PTBP-Skewphos; N-benzyl-N,N,N-triethylammonium chloride; hydrogen / isopropyl alcohol / 22 h / 50 °C / 22502.3 Torr / Autoclave 2: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

	Multi-step reaction with 2 steps 1: bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate; ammonium salicylate; C₃₉H₃₉FeNP₂; hydrogen / tetrahydrofuran / 22 h / 50 °C / 22502.3 Torr 2: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 4 steps 1.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 2.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 2.2: 23 h / 50 °C / Autoclave 3.1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 4 steps 1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 2: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 3: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 4: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 5 steps 1.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 2.1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 3.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 3.2: 20 °C 4.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 5 steps 1.1: acetic acid / ethanol / 6.5 h / Dean-Stark; Reflux 2.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 2.2: 23 h / 50 °C / Autoclave 3.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 3.2: 20 °C 4.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 5.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

4
[ 2254313-53-4 ]
[ 1096708-71-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 1.2: 23 h / 50 °C / Autoclave 2.1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 3 steps 1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 2: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 3: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 4 steps 1.1: bis(1,5-cyclooctadiene)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine / dichloromethane / 0.17 h / Autoclave 1.2: 23 h / 50 °C / Autoclave 2.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 2.2: 20 °C 3.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

Multi-step reaction with 4 steps 1.1: (S)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine; hydrogen / toluene / 2 h / 50 °C / 22502.3 Torr / Autoclave 2.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 2.2: 20 °C 3.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

5
[ 2254313-54-5 ]
[ 1096708-71-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 2: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

Reference： [1]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1

6
[ 2254313-56-7 ]
[ 1096708-71-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylsilane; aluminum (III) chloride / 23 h / 80 °C / Schlenk technique 2: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C
	Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide; triethylamine / acetonitrile; water / 18 h / 10 - 35 °C 1.2: 20 °C 2.1: sodium hydrogencarbonate / acetonitrile; water / 0.25 h / 10 - 35 °C 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl acetamide / 4 h / 10 - 35 °C

7
[ 1095823-62-3 ]
[ 914916-98-6 ]
[ 1096708-71-2 ]

Yield	Reaction Conditions	Operation in experiment
88%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl acetamide at 10 - 35℃; for 4h;	3 Synthesis of 6-amino-5-chloro-N-((1R)-1-(5-((5-chloro-4-(trifluoromethyl)pyridin-2-yl)carbamoyl)-1,3-thiazol-2-yl)ethyl)pyrimidine-4-carboxamide 1-Hydroxybenzotriazole monohydrate (1.31 g), 6-amino-5-chloropyrimidine-4-carboxylic acid (8.16 g) and 2-((1R)-1-aminoethyl)-N-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)-1,3-thiazole-5-carboxamide (15.0 g) and N,N-dimethylacetamide (75 mL) were put into a four-necked eggplant flask (500 mL), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (8.61 g) was added thereto, and the mixture was stirred at room temperature for 4 hr. n-Butanol (75 mL) was added thereto at room temperature, and the mixture was heated to about 55° C. Water (180 mL) was added thereto, and the mixture was stirred for 40 min. Water (45 mL) was added thereto at about 55° C., and the mixture was cooled to room temperature, and stirred for 30 min. The crystallized substance was collected by filtration, washed with water (150 mL), and dried under reduced pressure at 60° C. to give the title compound. white powder, 19.1 g, yield 88%, purity 99.9% (HPLC). optical purity 96.1% ee (chiral HPLC).

Reference： [1]Current Patent Assignee: DOT THERAPEUTICS 1; DAY ONE BIOPHARMACEUTICALS - US2020/317659, 2020, A1 Location in patent: Paragraph 0432; 0582-0586

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