[email protected]
CAS 1553977-42-6 Btk inhibitor 1 (R enantioMer hydrochloride) molecular structure lightbox
CAS RN: 1553977-42-6

Btk inhibitor 1 (R enantioMer hydrochloride)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1553977-42-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1553977-42-6 / 3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

Standard CAS: 1553977-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1553977-42-6
Multi CAS
No
Molecular Formula
C22H23ClN6O
Molecular Weight
422.900000
Exact Mass
422.162187
SMILES
C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
InChI
InChI=1S/C22H22N6O.ClH/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1H/t16-;/m1./s1
InChIKey
ATLAMSZMAHXMSQ-PKLMIRHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
120.08
TPSA
90.88

LogP / Solubility

WLOGP
4.21
MLOGP
3.74
XLogP3
4.21
Consensus LogP
4.05
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us