6-Chloro-7-deazapurine - ≥98% , CAS No.3680-69-1

CAS: 3680-69-1 Cat. No.: C102784 Molecular Weight: 153.57 EC Number: 628-079-2

GRADE & PURITY ≥98%

Synonyms

4-Chloro-1H-pyrrolo(2,3-d)pyrimidine | NCIOpen2_000244 | 6-chloro-7-deaza purine | MLS002693495 | F5608-0080 | SMR001559448 | AS-31013 | EN300-56508 | CL3424 | GS-6804 | STK506211 | 4-chloro-pyrrolo[2,3-d]pyrimidine | 4-Chloropyrrolo[2,3-d]pyrimidine | AM

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Chloro-1H-pyrrolo(2, 3-d)pyrimidine | NCIOpen2_000244 | 6-chloro-7-deaza purine | MLS002693495 | F5608-0080 | SMR001559448 | AS-31013 | EN300-56508 | CL3424 | GS-6804 | STK506211 | 4-chloro-pyrrolo[2, 3-d]pyrimidine | 4-Chloropyrrolo[2, 3-d]pyrimidine | AM

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763685
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763685
• Canonical Smiles: C1=CNC2=C1C(=NC=N2)Cl
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• InChIKey: BPTCCCTWWAUJRK-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
• Isomeric SMILES: C1=CNC2=C1C(=NC=N2)Cl
• WGK Germany: 3
• RTECS: UY9360000
• Molecular Weight: 153.57
• Reaxy-Rn: 607871
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Halopyrimidines Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Halopyrimidine - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO, ethyl acetate and methanol.
• Melt Point(°C): 188-194°C
• Molecular Weight: 153.570 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.009 Da
• Monoisotopic Mass: 153.009 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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

References

1. Li Gao, Yuan Wang, Yaqiong Qin, Yaming Sun, Lijun He, Shusheng Zhang, Wenjie Zhao.  (2023)  Preparation and characterization of glucose-based covalent organic polymer coated silica as stationary phase for high-performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36857980] [10.1016/j.chroma.2023.463876]

2. Xue Yafei, Bi Yongchang, Wang Jingjun, Zhu Guangyuan, Chen Mingyue, Bian Xingyu, Zhang Yumin, Gu Qiang.  (2025)  Effective synthesis and anti-mycobacteriuml activity of isoxazole-substituted pyrrolopyrimidine and isoxazole-substituted indole derivatives.  Journal of the Iranian Chemical Society,      [PMID:] [10.1007/s13738-025-03196-x]