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CAS 1418133-47-7 Linagliptin MethyldiMer molecular structure lightbox
CAS RN: 1418133-47-7

Linagliptin MethyldiMer

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260502 10mg / 25mg Out of stock 8-10 business days Inquiry
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Batchno.20260424 100mg Out of stock Inquiry
Batchno.20251113 10mg In stock Shanghai Inquiry
Batchno.20250508 25mg In stock Shanghai Inquiry
Batchno.20250211 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1418133-47-7
  • Purity/Analytical Methods: >99.0%
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1418133-47-7 / 8-[(3R)-3-aminopiperidin-1-yl]-1-[[4-[[2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinazolin-4-yl]methyl]-4-methyl-1H-quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione

Standard CAS: 1418133-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1418133-47-7
Multi CAS
No
Molecular Formula
C50H56N16O4
Molecular Weight
945.100000
Exact Mass
944.467044
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC(C5=CC=CC=C5N4)(C)CC6=NC(=NC7=CC=CC=C76)CN8C(=O)C9=C(N=C(N9CC#CC)N1CCC[C@H](C1)N)N(C8=O)C)C
InChI
InChI=1S/C50H56N16O4/c1-6-8-24-63-40-42(56-46(63)61-22-14-16-31(51)27-61)59(4)48(69)65(44(40)67)29-38-53-35-20-12-10-18-33(35)37(55-38)26-50(3)34-19-11-13-21-36(34)54-39(58-50)30-66-45(68)41-43(60(5)49(66)70)57-47(64(41)25-9-7-2)62-23-15-17-32(52)28-62/h10-13,18-21,31-32H,14-17,22-30,51-52H2,1-5H3,(H,54,58)/t31-,32-,50?/m1/s1
InChIKey
CEWRYIAJQLCIAT-BZDWUGKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
34
Fraction Csp3
0.42
Rotatable bonds
10
H-bond acceptors
20
H-bond donors
3
Molar refractivity
271.41
TPSA
232.33

LogP / Solubility

WLOGP
1.98
MLOGP
1.83
XLogP3
2.7
Consensus LogP
2.17
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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