[ CAS No. 1012785-51-1 ] {[proInfo.proName]}

Name: 1012785-51-1|2,4-Dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine|98%
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Quality Control of [ 1012785-51-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1012785-51-1 ]

SDS Specification

Alternatived Products of [ 1012785-51-1 ]

Product Details of [ 1012785-51-1 ]

CAS No. :	1012785-51-1	MDL No. :	MFCD13189364
Formula :	C₆H₂Cl₂IN₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIRSSBIXHXMTLS-UHFFFAOYSA-N
M.W :	313.91	Pubchem ID :	57415902
Synonyms :

Calculated chemistry of [ 1012785-51-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	41.57 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.013 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.79
Solubility :	0.0513 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00622 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Safety of [ 1012785-51-1 ]

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 [ 1012785-51-1 ]

* 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.

Upstream synthesis route of [ 1012785-51-1 ]
Downstream synthetic route of [ 1012785-51-1 ]

[ 1012785-51-1 ] Synthesis Path-Upstream 1~1

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Yield	Reaction Conditions	Operation in experiment
91%	With N-iodo-succinimide In dichloromethane at 16 - 20℃; for 16.34 h;	A 50-L jacketed reactor was charged with 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine (950 g, 5053 mmol) and DCM (16 L). The resulting tan suspension was cooled to 16° C., and N-iodosuccinimide (1598 g, 7104 mmol) was added portionwise over 20 min. The reaction mixture was stirred at room temperature for 16 h, after which time TLC analysis (2:1 hexane/ethyl acetate) indicated complete reaction. The resulting precipitate was filtered, washed with DCM (3×1.5 L), and dried under reduced pressure at 40° C. for 64 h to afford 1447 g (Yield: 91percent) of target compound as a beige solid. MS (ESI) m/z 314.0 [M+1]⁺.
64%	With N-iodo-succinimide In dichloromethane at 25℃; for 16 h;	To a suspension of 2.4-dichloro-7H--pvrro]o[2,3-dipyrimidine (7.2 g, 38 rnmoi) in DCM (120 mL) was added N4odosuccinimide (12.0 g. 53.3 rnmol) in portions over 30 mm. The mixture was stirred at 25 °C for 16 h. The mixture was filtered, the filtered cake was washed with DCM to give 2,4-dichioro-5-iodo--7H-pyrroio[2,3-d]pyrimidine (131a) (76 g, 24 mmoi, 64percent yield) as a white solid. LCMS [M-FF{]: 3139.
30 g	With N-iodo-succinimide In N,N-dimethyl-formamide at 20℃;	To a stirred solution of 2,4-dichloro-7H-pyrrrolo[2,3-(f]pyrimidine (25 g) in DMF (100 mL) was charged N-Iodosuccinamide (31.41g). The reaction mixture was stirred for 3-4 h at ambient temperature and poured into water. Precipitates were filtered and washed with water (500 mL). Filtered solid was suck dried and extracted into ethylacetate (800 mL) and washed with water (300 mL). Organic layer was dried over anhydrous sodium sulphate and concentrated under vacuum. Trituration of the solid with hexanes (125 mL) followed by filtration and drying afforded an off-white solid (30 g).

Reference： [1] Patent: US2014/200206, 2014, A1, . Location in patent: Paragraph 0221
[2] Helvetica Chimica Acta, 2008, vol. 91, # 6, p. 1083 - 1105
[3] Patent: WO2018/85833, 2018, A2, . Location in patent: Paragraph 0443
[4] Patent: US2009/54425, 2009, A1, . Location in patent: Page/Page column 30-31
[5] Patent: WO2009/131687, 2009, A2, . Location in patent: Page/Page column 98
[6] Patent: WO2005/21568, 2005, A2, . Location in patent: Page/Page column 73
[7] Patent: WO2017/87905, 2017, A1, . Location in patent: Page/Page column 193
[8] Patent: WO2017/134685, 2017, A2, . Location in patent: Page/Page column 37
[9] Patent: WO2018/2958, 2018, A1, . Location in patent: Page/Page column 42

[ 1012785-51-1 ] Synthesis Path-Downstream 1~108

1
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[ 1012785-51-1 ]

Yield	Reaction Conditions	Operation in experiment
91%	With N-iodo-succinimide; In dichloromethane; at 16 - 20℃; for 16.34h;	A 50-L jacketed reactor was charged with 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine (950 g, 5053 mmol) and DCM (16 L). The resulting tan suspension was cooled to 16 C., and N-iodosuccinimide (1598 g, 7104 mmol) was added portionwise over 20 min. The reaction mixture was stirred at room temperature for 16 h, after which time TLC analysis (2:1 hexane/ethyl acetate) indicated complete reaction. The resulting precipitate was filtered, washed with DCM (3×1.5 L), and dried under reduced pressure at 40 C. for 64 h to afford 1447 g (Yield: 91%) of target compound as a beige solid. MS (ESI) m/z 314.0 [M+1]+.
64%	With N-iodo-succinimide; In dichloromethane; at 25℃; for 16h;	To a suspension of 2.4-dichloro-7H--pvrro]o[2,3-dipyrimidine (7.2 g, 38 rnmoi) in DCM (120 mL) was added N4odosuccinimide (12.0 g. 53.3 rnmol) in portions over 30 mm. The mixture was stirred at 25 C for 16 h. The mixture was filtered, the filtered cake was washed with DCM to give 2,4-dichioro-5-iodo--7H-pyrroio[2,3-d]pyrimidine (131a) (76 g, 24 mmoi, 64% yield) as a white solid. LCMS [M-FF{]: 3139.
	With N-iodo-succinimide; In dichloromethane; at 20℃; for 1h;	Example 21 1-(4-(4-(4-(1H-indazol-6-ylamino)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone To a suspension of 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine (2.0 g, 10.6 mmol) in CH2Cl2 (32 mL) was added N-iodosuccinimide (NIS) (2.4 g, 10.6 mmol) at room temperature. After stirring for 1 h, the resulting precipitates were collected by filtration to give 2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine (1.8 g).

	With N-iodo-succinimide; In dichloromethane; at 20℃; for 1h;Product distribution / selectivity;	To a suspension of 2, 4-dichloro-7H-pyrrolo[2,3-<i]pyrimidine (2.0 g, 10.6 mmol) in DCM (32 mL) was added NIS (2.4 g, 10.6 mmol) at room temperature. After stirring for 1 h, the resulting precipitate was collected by filtration to give 2, 4-dichloro-5-iodo-7H- pyrrolo[2,3-<f\|pyrimidine (1.8 g).
		Compound 20.2 (3.80 g, 20.0 mmol) was dissolved in THF (200 mL) and cooled to- 20C for 20 min. N-IODOSUCCINIMIDE (7. 0g, 30.0 mmol) was slowly added and the resulting mixture was stirred at room temperature. After 2h, the mixture was evaporated to dryness and the residue was re-dissolved in ethyl acetate, washed with 5% sodium thiosulphate, saturated sodium chloride solution and then dried over sodium sulfate and evaporated to dryness. The crude product was purified by silica gel column chromatography using 20 % ethyl acetate in hexane to give 4.6 g of compound 20.3 as a yellowish solid.
	With N-iodo-succinimide; In N,N-dimethyl-formamide; at 0 - 25℃; for 1.5h;Inert atmosphere;	To a mixture of 2,4-dichloro-7H- pyrrolo[2,3-d]pyrimidine (7 g, 37.23 mmol) in DMF (37 mL) was added NIS (8,79 g, 39.09 mmol) in one portion at 0 C under N2. The mixture was stirred at 25 C for 1.5 h. The reaction solution was poured into ice-water ( 100 mL), and the resulting precipitate was isolated by filtration. The filter cake was washed with ice water (2 chi 50 mL) and dried under reduced pressure to give 2,4-dichloro-5-iodo-7H- pyrrolo[2,3-d]pynmidme as a yellow solid. LCMS: RT 0,771 min, m/z = 313.9 [M+H]+. NMR (400 MHz, DMSO): delta 13.12 (br. s, 1 H), 7.97 (d, J=2.01 Hz, 1 H).
30 g	With N-iodo-succinimide; In N,N-dimethyl-formamide; at 20℃;	To a stirred solution of 2,4-dichloro-7H-pyrrrolo[2,3-(f]pyrimidine (25 g) in DMF (100 mL) was charged N-Iodosuccinamide (31.41g). The reaction mixture was stirred for 3-4 h at ambient temperature and poured into water. Precipitates were filtered and washed with water (500 mL). Filtered solid was suck dried and extracted into ethylacetate (800 mL) and washed with water (300 mL). Organic layer was dried over anhydrous sodium sulphate and concentrated under vacuum. Trituration of the solid with hexanes (125 mL) followed by filtration and drying afforded an off-white solid (30 g).
	With N-iodo-succinimide; In N,N-dimethyl-formamide; for 16h;	To a stirred solution of compound (XXIX, 50 g) in DMF (200 mL) was added N-iodosuccinimide (62.14 g) and stirred for 16 hrs. The reaction mixture was poured slowly into water (3.5 L) resulted in precipitation which was filtered, washed with water (1 L) and suck dried. Crude residue was purified by refluxing in ethyl acetate and filtered to give compound(XXX).

Reference： [1]Organic Process Research and Development,2019,vol. 23,p. 382 - 388
[2]Patent: US2014/200206,2014,A1 .Location in patent: Paragraph 0221
[3]Helvetica Chimica Acta,2008,vol. 91,p. 1083 - 1105
[4]Patent: WO2018/85833,2018,A2 .Location in patent: Paragraph 0443
[5]Patent: US2009/54425,2009,A1 .Location in patent: Page/Page column 30-31
[6]Patent: WO2009/131687,2009,A2 .Location in patent: Page/Page column 98
[7]Patent: WO2005/21568,2005,A2 .Location in patent: Page/Page column 73
[8]Patent: WO2017/87905,2017,A1 .Location in patent: Page/Page column 193
[9]Patent: WO2017/134685,2017,A2 .Location in patent: Page/Page column 37
[10]Patent: WO2018/2958,2018,A1 .Location in patent: Page/Page column 42

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Reference： [1]Helvetica Chimica Acta,2008,vol. 91,p. 1083 - 1105

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Yield	Reaction Conditions	Operation in experiment
	With dmap; triethylamine; In dichloromethane; at 20℃; for 1h;	To a mixture of <strong>[1012785-51-1]2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine</strong> (1.80 g, 5.73 mmol) in CH2Cl2 (20 mL) was added p-toluenesulfonyl chloride (TsCl) (1.09 g, 5.73 mmol) and triethylamine (TEA) (1.60 mL, 11.46 mmol), followed by dimethylaminopyridine (DMAP) (70 mg, 0.573 mmol). After stirring for 1 h at room temperature, the solution was concentrated, and the residue was partitioned between ethyl acetate and H2O. The organic layer was separated, washed sequentially with 1N HCl and 5% NaHCO3. The organic extracts were dried over Na2SO4 and concentrated to give 2,4-dichloro-5-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine (2.0 g).
	With dmap; triethylamine; In dichloromethane; at 20℃; for 1h;Product distribution / selectivity;	To a mixture of 2, 4-dichloro-5-iodo-7H-pyrrolo[2,3-6Tlpyrimidine (1.80 g, 5.73 mmol) in DCM (20 ml) was added TsCl (1.09 g, 5.73 mmol) and TEA (1.60 mL, 11.46 mmol), followed by DMAP (70 mg, 0.573 mmol). After stirring for 1 h at room temperature, the solution was concentrated, and the residue was partitioned between EtOAc and H2O, the organic layer was separated, washed with IN HCl, 5% NaHCO3, dried and concentrated to give 2, 4-dichloro-5-iodo-7-tosyl-7H-pyrrolo[2,3-<i]pyrimidine (2.0 g).

Reference： [1]Patent: US2009/54425,2009,A1 .Location in patent: Page/Page column 30-31
[2]Patent: WO2009/131687,2009,A2 .Location in patent: Page/Page column 98

4
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Yield	Reaction Conditions	Operation in experiment
		A solution of 2.4 ((i) Helv. Chim. Acta. 1995,78, 486; (ii) WO 02/057287,2002) (8. 8 g, 20.0 mmoles) in anhydrous acetonitrile (300 mL) was added to a solution of the sodium salt OF 4, 6-DICHLORO-5-IODO-7H-PYRROLO [2, 3-d] pyrimidine [generated in situ from 4,6-dichloro-5- IODO-7H-PYRROLO [2, 3-d] pyrimidine (3.1 g, 10.0 mmol) in anhydrous acetonitrile (100 mL), and NaH (60% in mineral oil, 0.90 g, 37.0 mmol), after 4 hr of vigorous stirring at room temperature]. The combined mixture was stirred at room temperature for 40 hr, and then evaporated to dryness. The mixture was filtered through a celite plug and the solid residue was thoroughly washed with 500 mL of acetonitrile. The filtrates were evaporated to dryness and the crude product was purified on a silica gel column using 25 % ethyl acetate in hexane to give 2.8 g of the desired product 20.4 as a white foam.

Reference： [1]Patent: WO2005/21568,2005,A2 .Location in patent: Page/Page column 73

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[2]Patent: US2014/200206,2014,A1
[3]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

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Reference： [1]Patent: US2014/200206,2014,A1
[2]European Journal of Medicinal Chemistry,2019,vol. 173,p. 167 - 183

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Reference： [1]Patent: US2014/200206,2014,A1
[2]Patent: US2014/200206,2014,A1
[3]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

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[ 1012785-51-1 ]
[ 1618664-06-4 ]

Reference： [1]Patent: US2014/200206,2014,A1

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[ 1618663-21-0 ]

Reference： [1]Patent: US2014/200206,2014,A1
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

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[2]Patent: US2014/200206,2014,A1
[3]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

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[2]Patent: US2014/200206,2014,A1
[3]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

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[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

75
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[ 1618663-24-3 ]

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76
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[ 1618663-25-4 ]

Reference： [1]Patent: US2014/200206,2014,A1

77
[ 1012785-51-1 ]
5-(2-(4-(dimethylcarbamoyl)-2-methylphenylamino)-4-(tetrahydro-2H-pyran-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-methylpicolinamide [ No CAS ]

Reference： [1]Patent: US2014/200206,2014,A1

78
[ 1012785-51-1 ]
[ 76513-69-4 ]
[ 1404364-72-2 ]

Yield	Reaction Conditions	Operation in experiment
85%	With sodium hydride; In tetrahydrofuran; at 0℃; for 0.5h;	To a flask containing compound S1 (2.5 g, 8 mmol), SEMCl(1.5 mL, 8.4 mmol, 90% purity), and 50 mL THF stirring at 0 C,NaH (1.28 g, 32 mmol, 60% purity) was added, and the mixture wasstirred for 0.5 h. The reaction was quenched with saturated NH4Clsolution and concentrated under vacuum. The dried residue wasdiluted with brine and extracted with ethyl acetate three times. Thecombined organic layers were dried with anhydrous sodium sulfateand filtered. The solvent was removed under reduced pressure. Thecrude product was purified by silica flash chromatography to yieldSEM-protected product (3.0 g, 85%).
54%	With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 20℃; for 3h;Inert atmosphere;	A 50-L jacketed reactor was flushed with nitrogen and charged with <strong>[1012785-51-1]2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine</strong> (1437 g, 4578 mmol), anhydrous DMF (5.75 L) and SEM-Cl (1145 g, 6867 mmol). The reaction solution was cooled to 0-5 C. and treated with sodium hydride (60% dispersion in mineral oil, 275 g, 6867 mmol) portion wise over 2 h. The mixture was allowed to warm to room temperature over 1 h, after which time TLC analysis indicated complete reaction. The reaction mixture was treated with saturated aqueous NH4Cl (4.5 L), diluted with water (14 L), and stirred at room temperature for 16 h to give a brown precipitate. The precipitate was filtered and washed with water (3×3 L) and hexane (2×3 L) to give 2065 g of a crude brown solid. The crude solid was dissolved in DCM (3 L), and the solution was filtered to remove insoluble material and concentrated to a solid. The solid was triturated twice from MeOH/water (4 L, 5:1) and dried under reduced pressure at 45 C. for 64 h to afford 1100 g (Yield: 54%) of the title compound as a beige solid. 1H NMR (500 MHz, DMSO-d6) delta ppm 8.14 (s, 1H), 5.54 (s, 2H), 3.52 (t, J=7.94 Hz, 2H), 0.84 (t, J=7.94 Hz, 2H), -0.08 (s, 9H). MS (ESI) m/z 443.9 [M+1]+.
		To a mixture of <strong>[1012785-51-1]2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine</strong> (5 g, 15.93 mmol) in DMF (40 mL) was added NaH (764 mg, 19.1 1 mmol, 60% purity) in one portion at 0 C under N2. The mixture was stirred at 25 C for 30 min, SEMC1 (3.19 g, 19.12 mmol, 3.39 mL) was added to the mixture at 0 C and stirred for 1.5 h at 25 C. The mixture was poured into ice-water (40 mL), extracted with EtOAc (3 chi 30 mL). The combined organic phase was washed with brine (50 mL), dried over anhydrous Na2S04, filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (PE:EtOAc = 10: 1) to afford 2-[(2,4-dichloro-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl- tnmethyl-silane as a yellow solid. LCMS: RT 0.996 mm, m/z = 444 j M H \| . N MR (400 MHz, DMSO): delta 8.15 (s, 1 H), 5.55 (s, 2 H), 3.49 - 3.56 (m, 2 H), 0.81 - 0.87 (m, 2 H), -0.08 (s, 9 H).

1.5 g

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 2h;

To a mixture of <strong>[1012785-51-1]2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine</strong> (1 g, 3.18 mmol) and DIPEA (1.66 mL, 9.55 mmol) in THF (10 mL) were added SEMCl (1.13 mL, 6.37 mmol) at RT. The mixture was stirred at RT for 2 h, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (gradient elution, 0 - 30% EtOAc/hexane) to give the title compound (1.5 g). MS: [M+H] + = 444, 446.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 173,p. 167 - 183
[2]Patent: US2014/200206,2014,A1 .Location in patent: Paragraph 0222
[3]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002
[4]Patent: WO2017/87905,2017,A1 .Location in patent: Page/Page column 193
[5]Patent: WO2020/22323,2020,A1 .Location in patent: Paragraph 0318-0320

79
[ 1012785-51-1 ]
2-[(2,4-dichloro-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyltrimethylsilane [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

80
[ 1012785-51-1 ]
2-[(2-chloro-5-cyclopropyl-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyltrimethylsilane [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

81
[ 1012785-51-1 ]
2-[4-[[5-cyclopropyl-4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methyl-pyrazol-1-yl]-2-methylpropanenitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

82
[ 1012785-51-1 ]
2-[4-[(5-cyclopropyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

83
[ 1012785-51-1 ]
2-chloro-4-methoxy-5-(trifluoromethyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

84
[ 1012785-51-1 ]
2-(4-((4-methoxy-5-(trifluoromethyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methyl-1H-pyrazol-1-yl)-2-methylpropanenitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

85
[ 1012785-51-1 ]
2-(4-((4-methoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methyl-1H-pyrazol-1-yl)-2-methylpropanenitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

86
[ 1012785-51-1 ]
[ 950661-87-7 ]

Reference： [1]Patent: WO2017/87905,2017,A1

87
[ 1012785-51-1 ]
2-chloro-4-cyclopropyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

88
[ 1012785-51-1 ]
2-[[1-(1-cyano-1-methylethyl)-3-methyl-pyrazol-4-yl]amino]-4-cyclopropyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

89
[ 1012785-51-1 ]
2-[[1-(1-cyano-1-methylethyl)-3-methylpyrazol-4-yl]amino]-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

90
[ 1012785-51-1 ]
4-cyclopropyl-2-(spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,1'-cyclopropane]-3-ylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

91
[ 1012785-51-1 ]
4-cyclopropyl-2-(spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,1'-cyclopropane]-3-ylamino)-7H-pyrrolo-[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

92
[ 1012785-51-1 ]
2,4-dichloro-5-iodo-6-methyl-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

93
[ 1012785-51-1 ]
2,4-dichloro-6-methyl-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

94
[ 1012785-51-1 ]
2-chloro-4-cyclopropyl-6-methyl-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2017/87905,2017,A1

95
[ 1012785-51-1 ]
4-((4-cyclobutoxy-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

96
[ 1012785-51-1 ]
4-((4-(2-hydroxyethoxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

97
[ 1012785-51-1 ]
3-methoxy-N-methyl-4-((5-(2-methylbenzo[d]oxazol-6-yl)-4-(oxetan-3-yloxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

98
[ 1012785-51-1 ]
(S)-3-methoxy-N-methyl-4-((5-(2-methylbenzo[d]oxazol-6-yl)-4-((tetrahydrofuran-3-yl)oxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

99
[ 1012785-51-1 ]
3-methoxy-N-methyl-4-((5-(2-methylbenzo[d]oxazol-6-yl)-4-((tetrahydro-2H-pyran-4-yl)oxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

100
[ 1012785-51-1 ]
4-(cyclopentyloxy)-N-(2-methoxyphenyl)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

101
[ 1012785-51-1 ]
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N,N-dimethylbenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

102
[ 1012785-51-1 ]
(4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(4-methylpiperazin-1-yl)methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

103
[ 1012785-51-1 ]
(4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

104
[ 1012785-51-1 ]
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

105
[ 1012785-51-1 ]
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

106
[ 1012785-51-1 ]
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-N,3-dimethylbenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

107
[ 1012785-51-1 ]
[ 1618658-98-2 ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

108
[ 1012785-51-1 ]
[ 1618658-78-8 ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8989 - 9002

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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • An Alkane are Prepared from an Haloalkane • Chloroalkane Synthesis with SOCI2 • Convert Haloalkanes into Alcohols by SN2 • Friedel-Crafts Alkylation of Benzene with Haloalkanes • General Reactivity • Grignard Reaction • Halogenation of Alkenes • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

Historical Records

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P378
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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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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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.
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Storage
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P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

Physical hazards
Code	Phrase
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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
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
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
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
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
Environmental hazards
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. 1012785-51-1 ] {[proInfo.proName]}

Quality Control of [ 1012785-51-1 ]

Related Doc. of [ 1012785-51-1 ]

Product Details of [ 1012785-51-1 ]

Calculated chemistry of [ 1012785-51-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1012785-51-1 ]

Application In Synthesis of [ 1012785-51-1 ]

[ 1012785-51-1 ] Synthesis Path-Upstream 1~1

[ 1012785-51-1 ] Synthesis Path-Downstream 1~108

Technical Information

Related Functional Groups of [ 1012785-51-1 ]

Chlorides

Related Parent Nucleus of [ 1012785-51-1 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1012785-51-1 ]

Related Parent Nucleus of
[ 1012785-51-1 ]