N-{(3r,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
PubChem CID
24764596
Structure
Molecular Formula
Synonyms
- CHEMBL594682
- N-{(3r,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
- CHEMBL1277951
- JI5
- SCHEMBL8214577
Molecular Weight
371.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2008-04-21
- Modify:2024-12-28
Chemical Structure Depiction
N'-[(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PUOKPLCASUFBAN-XLIONFOSSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=CC(=NC(=C1)N)C[C@@H]2CNC[C@@H]2NCCNCCC3=CC(=CC=C3)F
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C21H30FN5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- CHEMBL594682
- N-{(3r,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
- CHEMBL1277951
- JI5
- SCHEMBL8214577
- BDBM50330882
- Q27461704
- N'-[(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
- N1-((3R,4R)-4-((6-aminopyridin-2-yl)methyl)pyrrolidin-3-yl)-N2-(4-fluorobenzyl)ethane-1,2-diamine tetrahydrochloride
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
371.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
371.24852414 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
371.24852414 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
75Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
423
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PUOKPLCASUFBAN-XLIONFOSSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- WikidataN-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diaminehttps://www.wikidata.org/wiki/Q27461704
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 402527546https://pubchem.ncbi.nlm.nih.gov/substance/402527546
CONTENTS