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CAS 936563-92-7 2-Propen-1-one, 1-[4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]-1-piperidinyl]- molecular structure lightbox
CAS RN: 936563-92-7

2-Propen-1-one, 1-[4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]-1-piperidinyl]-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250712 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS936563-92-7
  • Purity/Analytical Methods: >99.0%
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936563-92-7 / 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Standard CAS: 936563-92-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
936563-92-7
Multi CAS
No
Molecular Formula
C25H24N6O2
Molecular Weight
440.500000
Exact Mass
440.196074
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-12-18(13-15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H2,26,27,28)
InChIKey
KALPRSFUZYGTNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
126.74
TPSA
99.16

LogP / Solubility

WLOGP
4.22
MLOGP
3.74
XLogP3
3.6
Consensus LogP
3.85
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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