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CAS 1435934-25-0 RK-20449 trihydrochloride molecular structure lightbox
CAS RN: 1435934-25-0

RK-20449 trihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1435934-25-0
  • Purity/Analytical Methods: >99.0%
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1435934-25-0 / 7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;trihydrochloride

Standard CAS: 1435934-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1435934-25-0
Multi CAS
No
Molecular Formula
C29H37Cl3N6O
Molecular Weight
592.000000
Exact Mass
590.209443
SMILES
CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6.Cl.Cl.Cl
InChI
InChI=1S/C29H34N6O.3ClH/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);3*1H
InChIKey
ALRMEQIQFCUAMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
166
TPSA
72.44

LogP / Solubility

WLOGP
6.47
MLOGP
5.74
XLogP3
6.47
Consensus LogP
6.23
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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