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CAS 1803079-49-3 Linagliptin N-Acetyl Impurity molecular structure lightbox
CAS RN: 1803079-49-3

Linagliptin N-Acetyl Impurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1803079-49-3
  • Purity/Analytical Methods: >99.0%
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1803079-49-3 / N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide

Standard CAS: 1803079-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803079-49-3
Multi CAS
No
Molecular Formula
C27H30N8O3
Molecular Weight
514.600000
Exact Mass
514.244087
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C27H30N8O3/c1-5-6-14-34-23-24(31-26(34)33-13-9-10-19(15-33)29-18(3)36)32(4)27(38)35(25(23)37)16-22-28-17(2)20-11-7-8-12-21(20)30-22/h7-8,11-12,19H,9-10,13-16H2,1-4H3,(H,29,36)/t19-/m1/s1
InChIKey
KWOITPIVEAFNPU-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
19
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
1
Molar refractivity
145.11
TPSA
119.94

LogP / Solubility

WLOGP
1.32
MLOGP
1.2
XLogP3
2.2
Consensus LogP
1.57
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.92

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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