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CAS 2031255-23-7 Ibrutinib Dimer Impurity molecular structure lightbox
CAS RN: 2031255-23-7

Ibrutinib Dimer Impurity

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260329 50mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-095637
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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: 0.25g
  • Available purity: ≥97%
  • 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 2031255-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry

2031255-23-7 / 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-one

Standard CAS: 2031255-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2031255-23-7
Multi CAS
No
Molecular Formula
C50H48N12O4
Molecular Weight
881.000000
Exact Mass
880.392148
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NCCC(=O)N6CCC[C@H](C6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI
InChI=1S/C50H48N12O4/c1-2-41(63)59-27-9-11-35(29-59)62-50-44(46(58-62)34-19-23-40(24-20-34)66-38-15-7-4-8-16-38)48(54-32-56-50)52-26-25-42(64)60-28-10-12-36(30-60)61-49-43(47(51)53-31-55-49)45(57-61)33-17-21-39(22-18-33)65-37-13-5-3-6-14-37/h2-8,13-24,31-32,35-36H,1,9-12,25-30H2,(H2,51,53,55)(H,52,54,56)/t35-,36-/m1/s1
InChIKey
PPDQAMODZKHBII-LQFQNGICSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
42
Fraction Csp3
0.24
Rotatable bonds
13
H-bond acceptors
14
H-bond donors
2
Molar refractivity
251.97
TPSA
184.33

LogP / Solubility

WLOGP
8.48
MLOGP
7.55
XLogP3
7.5
Consensus LogP
7.84
Log S (ESOL)
-10.26
Class (ESOL)
Insoluble
Log S (Ali)
-12.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

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
8.5

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