N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine - ≥98% , CAS No.1421372-94-2

CAS: 1421372-94-2 Cat. No.: N587201 Molecular Weight: 393.37 EC Number: 806-156-3

GRADE & PURITY ≥98%

Synonyms

AC-30105 | DS-10129 | N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine | AZD9291 Intermediate 2 | N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)-2-pyrimidinamine | N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

AC-30105 | DS-10129 | N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine | AZD9291 Intermediate 2 | N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)-2-pyrimidinamine | N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)F)[N+](=O)[O-]
• IUPAC Name: N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
• InChIKey: SZTYQQYYIMVETL-UHFFFAOYSA-N
• INCHI: 1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24)
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)F)[N+](=O)[O-]
• Molecular Weight: 393.37
• Reaxy-Rn: 23334274
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23334274&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: N-alkylindoles Methoxyanilines Indoles Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides N-methylpyrroles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Amines Organic salts Organic zwitterions Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrophenyl ether - N-alkylindole - Indole - Indole or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Nitroaromatic compound - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aminopyrimidine - Aryl fluoride - Aryl halide - N-methylpyrrole - Substituted pyrrole - Pyrimidine - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Azacycle - Organoheterocyclic compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organohalogen compound - Organic salt - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 393.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 393.124 Da
• Monoisotopic Mass: 393.124 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 579.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1