Metabolite Linagliptin CD10604

Name

Linagliptin CD10604

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OG9YP6VJP9

CAS number

Not Available

Weight

Average: 471.521
Monoisotopic: 471.201887693

Chemical Formula

C₂₅H₂₅N₇O₃

InChI Key

QCBMVKOKWAMHHW-UHFFFAOYSA-N

InChI

InChI=1S/C25H25N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11H,8-9,12-15H2,1-3H3

IUPAC Name

7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-(3-oxopiperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(=O)C1

Reactions

Linagliptin

Linagliptin CD10604
- Linagliptin CD10604
  
  Linagliptin CD1790
  - Linagliptin CD1790
    
    Linagliptin M490(1) and Linagliptin M506(1)
    - Linagliptin M506(1)
      
      Linagliptin M504(2)
      - Linagliptin M504(2)
        
        Linagliptin M476(1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-65d16d305518c8afc805
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-5dc3d180ee486921acdb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-c91ea582966e9a293079
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1000900000-ba573d3029195793f7eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fs-0560900000-fdfe5560b8b45b214fc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1535900000-c6ec4b905ef20143c78b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.99727	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.39282	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.39574	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367345

Predicted Properties

Property	Value	Source
Water Solubility	0.0452 mg/mL	ALOGPS
logP	3.03	ALOGPS
logP	3.3	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	19.93	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	104.53 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	130.8 m³·mol^-1	Chemaxon
Polarizability	49.51 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Linagliptin CD10604

Structure for Linagliptin CD10604

Collision Cross Sections (CCS)