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CAS 1421227-52-2 WS3 molecular structure lightbox
CAS RN: 1421227-52-2

WS3

Product Availability

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260320 10mg / 50mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251117 100mg In stock Inquiry
Batchno.20250117 10mg In stock Inquiry
Batchno.20260105 25mg In stock Inquiry
Batchno.20250820 50mg In stock Inquiry
Batchno.20250905 5mg In stock Inquiry
  • Product code: SSC-052829
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1421227-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1421227-52-2 / N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

Standard CAS: 1421227-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421227-52-2
Multi CAS
No
Molecular Formula
C28H30F3N7O3
Molecular Weight
569.600000
Exact Mass
569.236222
SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
InChI
InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
InChIKey
KIKOYRNAERIVSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
146.76
TPSA
111.72

LogP / Solubility

WLOGP
5.03
MLOGP
4.47
XLogP3
3.1
Consensus LogP
4.2
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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