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[ CAS No. 911417-87-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 911417-87-3
Chemical Structure| 911417-87-3
Structure of 911417-87-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 911417-87-3 ]

CAS No. :911417-87-3 MDL No. :
Formula : C26H24N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GKHIVNAUVKXIIY-UHFFFAOYSA-N
M.W : 452.51 Pubchem ID :11950170
Synonyms :
SLx-2119;KD025

Calculated chemistry of [ 911417-87-3 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 25
Fraction Csp3 : 0.15
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 132.89
TPSA : 104.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.95
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.82
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 4.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.7
Solubility : 0.000893 mg/ml ; 0.00000197 mol/l
Class : Moderately soluble
Log S (Ali) : -6.76
Solubility : 0.0000778 mg/ml ; 0.000000172 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.77
Solubility : 0.000000077 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.33

Safety of [ 911417-87-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 911417-87-3 ]

* 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 [ 911417-87-3 ]

[ 911417-87-3 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 911417-62-4 ]
  • [ CAS Unavailable ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
61% Stage #1: 2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-yl)phenoxy)acetic acid With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #2: isopropylamine With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide for 1.25h; 82 A suspension of 2-(3-(4-(lH-indazol-5-ylamino)quinazolin-2- yl)phenoxy)acetic acid (70 mg, 0.14 mmol), PyBOP (40 mg, 0.077 mmol), DIEA (24 μL, 0.14 mmol) in dry CH2Cl2 : DMF (2 : 0.1 mL) was stirred at RT for 15 minutes. To this solution of activated acid was added propan-2-amine (5.4 mg, 0.091 mmol). After 30 minutes, 1.0 equivalent of DIEA and 0.55 equivalents of PyBOP were added. After stirring the solution for 15 minutes, 0.65 equivalents of propan-2-aminewere added and the mixture was stirred for an additional 30 minutes. The solvent was removed in vacuo and the crude product was purified using prep HPLC (25-50_90 mins) to afford 2-(3-(4- (lH-indazol-5-ylamino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide. (40 mg, 0.086 mmol, 61 %).
61% Stage #1: 2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-yl)phenoxy)acetic acid With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #2: isopropylamine In dichloromethane; N,N-dimethyl-formamide for 1.25h; 82 A suspension of 2-(3-(4-(lH-indazol-5-ylamino)quinazolin-2- yl)phenoxy)acetic acid (70 mg, 0 14 mmol), PyBOP" (40 mg, 0 077 mmol), DIEA (24 μL, 0 14 mmol) in dry CH2CI2 DMF (2 0 1 mL) was stirred at RT for 15 minutes To this solution of activated acid was added propan-2-amine (5 4 mg, 0 091 mmol) After 30 minutes, 1 0 equivalent of D1EΛ and 0 55 equivalents of PyBOP* were added After stirring the solution for 15 minutes, 0 65 equivalents of propan-2-aminewere added and the mixture was stirred for an additional 30 minutes The solvent was removed in vacuo and the crude product was purified using prep KPLC (25-50_90 mins) to afford 2-(3-(4- (I H-indazol-5-ylamino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide. (40 mg, 0 086 mmol, 61 %)
61% Stage #1: 2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-yl)phenoxy)acetic acid With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #2: isopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #3: isopropylamine With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine more than 3 stages; 82 [0257] A suspension of 2-(3-(4-(lH-indazol-5-ylamino)qumazolin-2- yl)ρhenoxy)acetic acid (70 mg, 0.14 mmol), PyBOP (40 mg, 0.077 mmol), DlEA (24 μL, 0.14 mmol) in dry CH2Cl2 : DMF (2 : 0.1 mL) was stirred at RT for 15 minutes. To this solution of activated acid was added propan-2-amine (5.4 mg, 0.091 mmol). After 30 minutes, 1.0 equivalent of DIEA and 0.55 equivalents of PyBOP were added. After stirring the solution for 15 minutes, 0.65 equivalents of propan-2-aminewere added and the mixture was stirred for an additional 30 minutes. The solvent was removed in vacuo and the crude product was purified using prep HPLC (25-50 90 rnins) to afford 2-(3-(4- (lH-indazol-5-ylamino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide. (40 mg, 0.086 mmol, 61 %).
  • 2
  • [ 2411027-08-0 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / 20 °C / Cooling with ice; Inert atmosphere 2: potassium carbonate / water; ethanol / 2.5 h / 80 °C 3: thionyl chloride / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 4: N,N-dimethyl-formamide / 2.5 h / 100 °C / Sealed tube
  • 3
  • [ 2121561-41-7 ]
  • [ 19335-11-6 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
87% In N,N-dimethyl-formamide at 100℃; for 2.5h; Sealed tube; 1.7 Preparation of SLx-2119 N-isopropyl-2- [3- (4-chloroquinazolinyl) -phenoxy] -acetamide VI was added in a 25 mL sealed tube(1.2 mmol), 5-aminoindazole (1 mmol) and DMF (5 mL) were charged with a reflux condenser. The reflux reaction was carried out at 100 ° C,After 2.5 h, the starting material N-isopropyl-2- [3- (4-chloroquinazolinyl) -phenoxy] -acetamide VI was monitored by TLCAfter stirring, the water was quenched, the organic layer was extracted with ethyl acetate, washed with saturated brine, dried over anhydrous Na2SO4, driedSLx-2119 was obtained as a brown solid (yield 87%)
  • 4
  • [ 75726-96-4 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C 2: sodium hydroxide / water; methanol; tetrahydrofuran / 20 °C 3: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 4: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / 20 °C / Cooling with ice; Inert atmosphere 5: potassium carbonate / water; ethanol / 2.5 h / 80 °C 6: thionyl chloride / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 7: N,N-dimethyl-formamide / 2.5 h / 100 °C / Sealed tube
  • 5
  • [ 1208966-76-0 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: sodium hydroxide / water; methanol; tetrahydrofuran / 20 °C 2: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 3: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / 20 °C / Cooling with ice; Inert atmosphere 4: potassium carbonate / water; ethanol / 2.5 h / 80 °C 5: thionyl chloride / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 6: N,N-dimethyl-formamide / 2.5 h / 100 °C / Sealed tube
  • 6
  • [ 953907-45-4 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / 20 °C / Cooling with ice; Inert atmosphere 3: potassium carbonate / water; ethanol / 2.5 h / 80 °C 4: thionyl chloride / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 5: N,N-dimethyl-formamide / 2.5 h / 100 °C / Sealed tube
  • 7
  • [ 2121561-37-1 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / water; ethanol / 2.5 h / 80 °C 2: thionyl chloride / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 3: N,N-dimethyl-formamide / 2.5 h / 100 °C / Sealed tube
  • 8
  • [ 911417-23-7 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: pyridine / 3.5 h / 105 °C 2.1: thionyl chloride; N,N-dimethyl-formamide / 4 h / Heating / reflux 3.1: isopropyl alcohol / 0.5 h / 95 °C 4.1: methanol; ammonia; water / 48 h / 20 °C 5.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 7.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 7.2: 0.5 h / 20 °C
  • 9
  • [ 330657-87-9 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1.1: sodium hydroxide / water / 4 h / Heating / reflux 1.2: 2 h / 20 °C / pH 7 2.1: boron tribromide / dichloromethane / 4 h / -78 - 20 °C 2.2: 0.5 h / -78 - 20 °C 2.3: pH 7 3.1: pyridine / 3.5 h / 105 °C 4.1: thionyl chloride; N,N-dimethyl-formamide / 4 h / Heating / reflux 5.1: isopropyl alcohol / 0.5 h / 95 °C 6.1: methanol; ammonia; water / 48 h / 20 °C 7.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 8.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 9.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 9.2: 0.5 h / 20 °C
  • 10
  • [ 371947-93-2 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: thionyl chloride; N,N-dimethyl-formamide / 4 h / Heating / reflux 2.1: isopropyl alcohol / 0.5 h / 95 °C 3.1: methanol; ammonia; water / 48 h / 20 °C 4.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 5.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 6.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 6.2: 0.5 h / 20 °C
  • 11
  • [ 911417-24-8 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: isopropyl alcohol / 0.5 h / 95 °C 2.1: methanol; ammonia; water / 48 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 4.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 5.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 5.2: 0.5 h / 20 °C
  • 12
  • [ 911417-26-0 ]
  • 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide [ No CAS ]
  • 13
  • [ 911417-25-9 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: methanol; ammonia; water / 48 h / 20 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 3.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 4.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 4.2: 0.5 h / 20 °C
  • 14
  • [ 911417-61-3 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 2.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 2.2: 0.5 h / 20 °C
  • 15
  • [ 1711-05-3 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 10 steps 1.1: pyridine / chloroform / 6 h / 20 °C 2.1: sodium hydroxide / water / 4 h / Heating / reflux 2.2: 2 h / 20 °C / pH 7 3.1: boron tribromide / dichloromethane / 4 h / -78 - 20 °C 3.2: 0.5 h / -78 - 20 °C 3.3: pH 7 4.1: pyridine / 3.5 h / 105 °C 5.1: thionyl chloride; N,N-dimethyl-formamide / 4 h / Heating / reflux 6.1: isopropyl alcohol / 0.5 h / 95 °C 7.1: methanol; ammonia; water / 48 h / 20 °C 8.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 9.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 10.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 10.2: 0.5 h / 20 °C
  • 16
  • [ CAS Unavailable ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 10 steps 1.1: pyridine / chloroform / 6 h / 20 °C 2.1: sodium hydroxide / water / 4 h / Heating / reflux 2.2: 2 h / 20 °C / pH 7 3.1: boron tribromide / dichloromethane / 4 h / -78 - 20 °C 3.2: 0.5 h / -78 - 20 °C 3.3: pH 7 4.1: pyridine / 3.5 h / 105 °C 5.1: thionyl chloride; N,N-dimethyl-formamide / 4 h / Heating / reflux 6.1: isopropyl alcohol / 0.5 h / 95 °C 7.1: methanol; ammonia; water / 48 h / 20 °C 8.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 9.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 10.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 10.2: 0.5 h / 20 °C
  • 17
  • [ 56071-04-6 ]
  • [ 911417-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: boron tribromide / dichloromethane / 4 h / -78 - 20 °C 1.2: 0.5 h / -78 - 20 °C 1.3: pH 7 2.1: pyridine / 3.5 h / 105 °C 3.1: thionyl chloride; N,N-dimethyl-formamide / 4 h / Heating / reflux 4.1: isopropyl alcohol / 0.5 h / 95 °C 5.1: methanol; ammonia; water / 48 h / 20 °C 6.1: potassium carbonate / N,N-dimethyl-formamide / 3.5 h / 80 °C 7.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 8.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane; N,N-dimethyl-formamide / 0.25 h / 20 °C 8.2: 0.5 h / 20 °C
  • 18
  • [ 911417-87-3 ]
  • [ 75-75-2 ]
  • [ 2109704-99-4 ]
YieldReaction ConditionsOperation in experiment
In ethanol at 50℃; for 0.5h; 5.A; 5.C-5.E; 7.A-7.B Procedure A Ethanol (4 ml, 20V) was added to Belumosudil (200 mg, 0. 44 mmol) to obtain a slurry at room temperature. Next, Methanesulfonic acid (31 pL, 1.1 eq) was added drop-wise to give clear solution. The solution was heated to 50 °C and precipitation was observed. Ethanol (3 ml, 15 V) was added to the obtained massive precipitate followed by magnetically stirring over a period of 30 minutes at 50 °C. Next, the precipitate was spontaneously cooled to room temperature. The solid was separated by centrifuge. The obtained solid was washed twice with ethanol (400 pL, 2V) and dried in a vacuum oven at 45 °C over a period of 16 hours to afford yellow solid. The obtained solid was analyzed by X-ray powder diffraction and characterized as Belumosudil Mesylate crystal form Ml . The XRPD pattern is presented in Figure 5.
In ethanol at 20℃; 2; 3; 10; 11 Example 3 Preparation method of crystal form CSI Weighed 100.7 mg of compound I solid into a glass vial, added 2 mL of ethanol and 14.4 μL of methanesulfonic acid liquid in sequence, stirred at room temperature for about 3 days, separated the solid, and vacuum-dried the obtained solid at 50°C for 3 hours to obtain a crystalline solid.
100 % In water at 20℃; 1; 2; 3; 4; 5 Example 5: Preparation of amorphous belumosudil mesylate 0188) To a suspension of belumosudil (50 mg) in water (10 mL) methanesulfonic acid (10 m, 1.4 eq) and additional water (5 mL) were added and the obtained mixture was stirred at room temperature overnight (about 18 hours). Acetonitrile (8 mL) was added and the obtained solution was lyophilized to yield amorphous belumosudil mesylate quantitatively.
  • 19
  • [ 911417-87-3 ]
  • [ 98-11-3 ]
  • [ 2759166-63-5 ]
YieldReaction ConditionsOperation in experiment
In ethanol at 50℃; for 0.75h; 13.A Procedure A Ethanol (10 ml, 20V) was added to Belumosudil form B 1 (500 mg, 1.1 mmol) to obtain a slurry at room temperature. Next, Benzenesulfonic acid (192.3 mg, 1.1 eq) was added and the slurry was heated to 50 °C over a period of 45 minutes with stirring. Next, the slurry was spontaneously cooled to room temperature and the obtained solid was isolated using centrifuge. The isolated solid was dried in a vacuum oven at 45 °C over a period of 18 hours to afford yellow solid. The obtained solid was analyzed by X-ray powder diffraction and the XRPD pattern is presented in Figure 13.
  • 20
  • [ 911417-87-3 ]
  • [ 104-15-4 ]
  • [ 2759166-63-5 ]
YieldReaction ConditionsOperation in experiment
In methanol at 50℃; for 0.833333h; 14.A-15.A Procedure A Methanol (2 ml, 20V) was added to Belumosudil form B1 (100 mg, 0.22 mmol) and heated to 50 °C to obtain a slurry. Next, p-toluenesulfonic acid (46.2 mg, 1.1 eq) was added and a clear solution was obtained. After stirring for 10 minutes at 50 °C precipitation was observed. The solution was stirred at 50 °C over a period of 45 minutes. Next, the solution was spontaneously cooled to room temperature and massive precipitation was observed. The obtained solid was isolated using centrifuge and washed once with Methanol (200 pL, 2V). The solid was dried in a vacuum oven at 45 °C over a period of 18 hours to afford yellow solid. The obtained solid was analyzed by X-ray powder diffraction and the XRPD pattern is presented in Figure 14.
  • 21
  • [ 911417-87-3 ]
  • [ 110-15-6 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
In tert-butyl methyl ether at 20℃; 1; 2 Embodiment 1: the preparation of the co-crystal of KD-025 and succinic acid Weigh 45mg of KD-025 and mix 14mg of succinic acid solid, suspend and stir in 1.5mL methyl tert-butyl ether at room temperature for 22h, filter and dry to obtain the co-crystal of KD-025 and succinic acid: 38.4 mg. After testing, its XRPD, DSC, and TGA patterns are basically consistent with those in Figure 1, Figure 2 and Figure 3, respectively.
  • 22
  • [ 911417-87-3 ]
  • [ 97-67-6 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
In ethyl acetate at 20℃; 3; 4 Embodiment 3: the preparation of the eutectic of KD-025 and L-malic acid Weigh 45mg of KD-025 and mix 16mg of L-malic acid solid, suspend and stir in 1.0mL ethyl acetate at room temperature for 22h, filter and dry to obtain the co-crystal of KD-025 and L-malic acid: 42.7 mg. After testing, its XRPD, DSC, and TGA patterns are basically consistent with those in Figure 7, Figure 8 and Figure 9, respectively.
  • 23
  • [ 911417-87-3 ]
  • [ 110-17-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
In tert-butyl methyl ether at 20℃; 5; 6 Embodiment 5: the preparation of the eutectic of KD-025 and fumaric acid Weigh 45mg of KD-025 and mix with 14mg of fumaric acid solid, suspend and stir in 1.5mL methyl tert-butyl ether at room temperature for 22h, filter and dry to obtain the co-crystal of KD-025 and fumaric acid: 44.3 mg. After testing, its XRPD, DSC, and TGA patterns are basically consistent with those in Figure 7, Figure 8 and Figure 9, respectively.
  • 24
  • [ 911417-87-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In 1,4-dioxane at 20℃; 1 Reference Example 1: Preparation of belumosudil HC1 according to the procedure disclosed in Example 5 of WO 2014/055996 A1 Belumosudil (215.4 mg) was taken up in 4 M HC1 in dioxane (4 mL) and stirred at room temperature for 2 hours. Then the solvents were removed under vacuum to give belumosudil hydrochloride salt. The PXRD of the obtained sample is disclosed in Figure 15 hereinafter.
  • 25
  • [ 911417-87-3 ]
  • [ 76-05-1 ]
  • [ 911417-96-4 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane at 20℃; 2 Reference Example 2: Preparation of belumosudil trifluoroacetate salt according to the procedure disclosed in Example 92 of WO 2008/054599 A1 A solution of belumosudil (215.2 mg) in TFA (1 mL) and dichloromethane (1 mL) was stirred at RT for 1 hour. The solvents were removed under vacuum and diethyl ether (5 mL) was added to the residue. The mixture was stirred for about 20 minutes before the solid was collected by filtration and dried. The PXRD of the obtained sample is disclosed in Figure 16 hereinafter.
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[ 911417-87-3 ]

Chemical Structure| 2109704-99-4

A1378815[ 2109704-99-4 ]

2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide methanesulfonate

Reason: Free-salt