Chir-98023
PubChem CID
9847557
Structure
Molecular Formula
Synonyms
- CHIR-98023
- 252916-76-0
- CHIR-837
- UNII-CMQ1L0E91Y
- CMQ1L0E91Y
Molecular Weight
471.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Chemical Structure Depiction
N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitropyridin-2-yl)ethane-1,2-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C20H16Cl2N8O2/c21-12-1-3-14(16(22)9-12)18-15(19-24-6-7-25-19)11-28-20(29-18)26-8-5-23-17-4-2-13(10-27-17)30(31)32/h1-4,6-7,9-11H,5,8H2,(H,23,27)(H,24,25)(H,26,28,29)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GUMBZKISKUIHJB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2C3=NC=CN3)NCCNC4=NC=C(C=C4)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H16Cl2N8O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
252916-76-0
- CHIR-98023
- 252916-76-0
- CHIR-837
- UNII-CMQ1L0E91Y
- CMQ1L0E91Y
- 1,2-Ethanediamine, N-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyrimidinyl)-N'-(5-nitro-2-pyridinyl)-
- CT-98023
- CHEMBL461262
- 1,2-Ethanediamine, N1-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyrimidinyl)-N2-(5-nitro-2-pyridinyl)-
- N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitropyridin-2-yl)ethane-1,2-diamine
- GUMBZKISKUIHJB-UHFFFAOYSA-N
- [4-(2,4-dichlorophenyl)-5-imidazol -2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))amino]ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol -2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl})amino]ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl](2-[(5-nitro(2-pyridyl))amino]ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))amino]ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl})amino]ethyl}amine
- SCHEMBL4391839
- BDBM50293305
- AKOS040751149
- HY-126125
- CS-0090594
- Q27275540
- [4-(2,4-dichlorophenyl) -5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))amino]ethyl }amine
- [4-(2,4-dichlorophenyl) -5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))amino]ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl)) amino]-ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl)) amino]ethyl }amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))-amino]ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))amino]-ethyl}amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2-pyridyl))amino]ethyl }amine
- [4-(2,4-dichlorophenyl)-5-imidazol-2-ylpyrimidin-2-yl]{2-[(5-nitro(2pyridyl))amino]ethyl}amine
- 4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-N-(2-(5-nitropyridin-2-ylamino)ethyl)pyrimidin-2-amine
- N1-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)-N2-(5-nitropyridin-2-yl)ethane-1,2-diamine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
471.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
470.0773272 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
470.0773272 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
137 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
615
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
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 2021.10.14)
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 Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GUMBZKISKUIHJB-UHFFFAOYSA-N
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LEUVKHHQNSEFHT-UHFFFAOYSA-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
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- Japan Chemical Substance Dictionary (Nikkaji)
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-N-(2-(5-nitropyridin-2-ylamino)ethyl)pyrimidin-2-aminehttps://pharos.nih.gov/ligands/RNU13ZQWK576
- Springer Nature
- Therapeutic Target Database (TTD)
- Wikidatachir-98023https://www.wikidata.org/wiki/Q27275540
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389544792https://pubchem.ncbi.nlm.nih.gov/substance/389544792SID 446770355https://pubchem.ncbi.nlm.nih.gov/substance/446770355
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