Org 41841
PubChem CID
9887381
Structure
Molecular Formula
Synonyms
- Org41841
- 301847-37-0
- Org-41841
- Org 41841
- 5J2KL52JYJ
Molecular Weight
402.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Description
5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamide is a member of pyrimidines and a thienopyrimidine.
Chemical Structure Depiction
5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C19H22N4O2S2/c1-19(2,3)23-16(24)15-13(20)12-14(10-7-6-8-11(9-10)25-4)21-18(26-5)22-17(12)27-15/h6-9H,20H2,1-5H3,(H,23,24)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
DVSFSADBOJYPGF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2S1)SC)C3=CC(=CC=C3)OC)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H22N4O2S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
301847-37-0
- Org 41841
- Org-41841
- Org41841
- Org41841
- 301847-37-0
- Org-41841
- Org 41841
- 5J2KL52JYJ
- 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
- CHEMBL211405
- 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamide
- 5-AMINO-N-(1,1-DIMETHYLETHYL)-4-(3-METHOXYPHENYL)-2-(METHYLTHIO)THIENO(2,3-D)PYRIMIDINE-6-CARBOXAMIDE
- Thieno(2,3-d)pyrimidine-6-carboxamide, 5-amino-N-(1,1-dimethylethyl)-4-(3-methoxyphenyl)-2-(methylthio)-
- UNII-5J2KL52JYJ
- MLS001065923
- SCHEMBL4326072
- Org41841?
- CHEBI:93615
- cid_9887381
- DVSFSADBOJYPGF-UHFFFAOYSA-N
- HMS2213G07
- HMS3355K22
- BDBM50189778
- AKOS040742346
- NCGC00165246-01
- DA-56483
- MS-26868
- SMR000486397
- HY-100271
- CS-0018422
- G13979
- Q27165307
- tert-Butyl 5-amino-2-methylthio-4-(3-methoxyphenyl)-thieno[2,3-d]pyrimidine-6-carboxamide
- 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
- N-tert-butyl-5-amino-4-(3-methoxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
402.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
402.11841830 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
402.11841830 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
144 Ų
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
530
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
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 2019.01.04)
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.
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=DVSFSADBOJYPGF-UHFFFAOYSA-N
- ChEBI5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:93615
- 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
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloadsCHEMBL:CHEMBL211405https://www.dgidb.org/drugs/chembl:CHEMBL211405
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Wikidata5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamidehttps://www.wikidata.org/wiki/Q27165307
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389820638https://pubchem.ncbi.nlm.nih.gov/substance/389820638
CONTENTS