Linagliptin N-Boc Impurity
PubChem CID
66754802
Structure
Molecular Formula
Synonyms
- Linagliptin N-Boc Impurity
- 668273-75-4
- N3W7W93LXJ
- UNII-N3W7W93LXJ
- (R)-tert-Butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)carbamate
Molecular Weight
572.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2012-11-30
- Modify:2025-01-18
Chemical Structure Depiction
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
PQEIZFATTRGTNW-HXUWFJFHSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H36N8O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- Linagliptin N-Boc Impurity
- 668273-75-4
- N3W7W93LXJ
- UNII-N3W7W93LXJ
- (R)-tert-Butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)carbamate
- N-Boc Linagliptin
- Carbamic acid, [(3R)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz olinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl ester
- Tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
- Carbamic acid, N-((3R)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl ester
- Boc Linagliptin
- MFCD30489588
- N-[(3R)-1-[7-(2-Butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]carbamic Acid 1,1-Dimethylethyl Ester
- SCHEMBL639988
- DTXSID801099745
- AC-33288
- Linagliptin Related Compound B, N-[(3R)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-carbamic Acid 1,1-Dimethylethyl Ester
- 1,1-Dimethylethyl N-[(3R)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]carbamate
- 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(R)-tert-butoxycarbonylaminopiperidin-1-yl)xanthine
- 1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert-butyloxycarbonylamino)-piperidin-1-yl]-xanthine
- 1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
572.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
572.28595166 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
572.28595166 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
126 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 Connectivity Count
Same Parent, Connectivity Count
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=PQEIZFATTRGTNW-HXUWFJFHSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1,1-Dimethylethyl N-[(3R)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]carbamatehttps://commonchemistry.cas.org/detail?cas_rn=668273-75-4
- ChemIDplusLinagliptin N-boc impurityhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0668273754ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1,1-Dimethylethyl N-[(3R)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]carbamatehttps://comptox.epa.gov/dashboard/DTXSID801099745
- 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#linkingLINAGLIPTIN N-BOC IMPURITYhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/N3W7W93LXJ
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- PATENTSCOPE (WIPO)SID 403166147https://pubchem.ncbi.nlm.nih.gov/substance/403166147
CONTENTS