(S)-(4-((5-Fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl)amino)phenyl)(3-(methylamino)pyrrolidin-1-yl)methanone

Base Information

• Chemical Name: (S)-(4-((5-Fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl)amino)phenyl)(3-(methylamino)pyrrolidin-1-yl)methanone
• CAS No.: 924641-59-8
• Molecular Formula: C₂₃H₂₈FN₇O
• Molecular Weight: 437.52
• UNII: N7855W19GY
• ChEMBL ID: CHEMBL455657
• DSSTox Substance ID: DTXSID20239012
• Pharos Ligand ID: CVDBXZ41TKNC
• Wikidata: Q27284667
• Mol file: 924641-59-8.mol

Synonyms:AZD5597

Chemical Property of (S)-(4-((5-Fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl)amino)phenyl)(3-(methylamino)pyrrolidin-1-yl)methanone

Chemical Property:

• Boiling Point: 679.0±65.0 °C(Predicted)
• PKA: 9.66±0.20(Predicted)
• PSA: 87.97000
• Density: 1.32
• LogP: 3.94780
• Storage Temp.: 2-8°C(protect from light)
• Solubility.: ≥1.82 mg/mL in H2O with ultrasonic; ≥12.7 mg/mL in EtOH; ≥15.65 mg/mL in DMSO
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 437.23393670
• Heavy Atom Count: 32
• Complexity: 630

Purity/Quality:

99%, ^*data from raw suppliers

AZD 5597 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(N1C(C)C)C2=NC(=NC=C2F)NC3=CC=C(C=C3)C(=O)N4CCC(C4)NC
• Isomeric SMILES: CC1=NC=C(N1C(C)C)C2=NC(=NC=C2F)NC3=CC=C(C=C3)C(=O)N4CC[C@@H](C4)NC

Technology Process of (S)-(4-((5-Fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl)amino)phenyl)(3-(methylamino)pyrrolidin-1-yl)methanone

There total 3 articles about (S)-(4-((5-Fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl)amino)phenyl)(3-(methylamino)pyrrolidin-1-yl)methanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

5-fluoro-4-(2-methyl-3-(propan-2-yl)-3H-imidazol-4-yl)pyrimidin-2-amine (893420-22-9) + [(3S)-3-(methylamino)pyrrolidin-1-yl]-(4-iodophenyl)methanone (924643-04-9) → AZD5597 (924641-59-8)

Guidance literature:

With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane;

DOI:10.1016/j.bmcl.2008.10.102

Reference yield:

→ AZD5597 (924641-59-8)

Guidance literature:

Reference yield:

→ [4-[[5-fluoro-4-(2-methyl-3-propan-2-yl-3H-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-methylaminopyrrolidin-1-yl]methanone (924641-59-8)

Guidance literature:

upstream raw materials:

5-fluoro-4-(2-methyl-3-(propan-2-yl)-3H-imidazol-4-yl)pyrimidin-2-amine

[(3S)-3-(methylamino)pyrrolidin-1-yl]-(4-iodophenyl)methanone

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