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CAS 1646355-34-1 Linagliptin Impurity H molecular structure lightbox
CAS RN: 1646355-34-1

Linagliptin Impurity H

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1646355-34-1
  • Purity/Analytical Methods: >99.0%
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1646355-34-1 / 7-but-2-ynyl-8-(dimethylamino)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

Standard CAS: 1646355-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1646355-34-1
Multi CAS
No
Molecular Formula
C22H23N7O2
Molecular Weight
417.500000
Exact Mass
417.191323
SMILES
CC#CCN1C2=C(N=C1N(C)C)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
InChI
InChI=1S/C22H23N7O2/c1-6-7-12-28-18-19(25-21(28)26(3)4)27(5)22(31)29(20(18)30)13-17-23-14(2)15-10-8-9-11-16(15)24-17/h8-11H,12-13H2,1-5H3
InChIKey
ZKRHXTRPKXIHKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
9
Molar refractivity
120.39
TPSA
90.84

LogP / Solubility

WLOGP
1.29
MLOGP
1.16
XLogP3
2.3
Consensus LogP
1.58
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-4.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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