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CAS 866206-54-4 PRX-08066 molecular structure lightbox
CAS RN: 866206-54-4

PRX-08066

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260409 1mg In stock Shanghai Inquiry
Batchno.20250701 25mg Out of stock Inquiry
Batchno.20250322 50mg Out of stock Inquiry
Batchno.20251025 5mg Out of stock Inquiry
  • Product code: LINP902181
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866206-54-4 / 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile

Standard CAS: 866206-54-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
866206-54-4
Multi CAS
Yes
Molecular Formula
C19H17CLFN5S
Molecular Weight
401.900000
Exact Mass
401.087723
InChI
InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
InChIKey
IENZFHBNCRQMNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.46
TPSA
64.84

LogP / Solubility

WLOGP
4.43
MLOGP
3.92
XLogP3
4.7
Consensus LogP
4.35
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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