CAS RN: 2230253-82-2
PKI 166 hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2230253-82-2
- Purity/Analytical Methods: >99.0%
2230253-82-2 / 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrochloride
Basic Information
CAS
2230253-82-2
Multi CAS
No
Molecular Formula
C20H19ClN4O
Molecular Weight
366.800000
Exact Mass
366.124739
SMILES
C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O.Cl
InChI
InChI=1S/C20H18N4O.ClH/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15;/h2-13,25H,1H3,(H2,21,22,23,24);1H/t13-;/m1./s1
InChIKey
ZPTWAAIZEGWMGX-BTQNPOSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
106.72
TPSA
73.83
LogP / Solubility
WLOGP
4.93
MLOGP
4.35
XLogP3
4.93
Consensus LogP
4.74
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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