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CAS 364042-47-7 A 419259 trihydrochloride molecular structure lightbox
CAS RN: 364042-47-7

A 419259 trihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS364042-47-7
  • Purity/Analytical Methods: >99.0%
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364042-47-7 / 7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Standard CAS: 364042-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
364042-47-7
Multi CAS
Yes
Molecular Formula
C29H34N6O
Molecular Weight
482.600000
Exact Mass
482.279410
InChI
InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)
InChIKey
FDVSOQRNTAPCHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
144.26
TPSA
72.44

LogP / Solubility

WLOGP
5.2
MLOGP
4.61
XLogP3
4.5
Consensus LogP
4.77
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
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)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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