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CAS 2137744-33-1 Linagliptin Impurity JX molecular structure lightbox
CAS RN: 2137744-33-1

Linagliptin Impurity JX

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2137744-33-1
  • Purity/Analytical Methods: >99.0%
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2137744-33-1 / N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]formamide

Standard CAS: 2137744-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2137744-33-1
Multi CAS
No
Molecular Formula
C26H28N8O3
Molecular Weight
500.600000
Exact Mass
500.228437
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC=O)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C26H28N8O3/c1-4-5-13-33-22-23(30-25(33)32-12-8-9-18(14-32)27-16-35)31(3)26(37)34(24(22)36)15-21-28-17(2)19-10-6-7-11-20(19)29-21/h6-7,10-11,16,18H,8-9,12-15H2,1-3H3,(H,27,35)/t18-/m1/s1
InChIKey
IILRNOWSUPYXIV-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
1
Molar refractivity
140.5
TPSA
119.94

LogP / Solubility

WLOGP
0.93
MLOGP
0.86
XLogP3
2.2
Consensus LogP
1.33
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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