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CAS 2244775-31-1 F-1 molecular structure lightbox
CAS RN: 2244775-31-1

F-1

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  • Product code: starshine_CAS2244775-31-1
  • Purity/Analytical Methods: >99.0%
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2244775-31-1 / N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Standard CAS: 2244775-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2244775-31-1
Multi CAS
No
Molecular Formula
C22H27ClN8O3S
Molecular Weight
519.000000
Exact Mass
518.161536
SMILES
CN1CCN(CC1)C2=NC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl)OC
InChI
InChI=1S/C22H27ClN8O3S/c1-30-10-12-31(13-11-30)19-9-8-18(21(27-19)34-2)26-22-24-14-15(23)20(28-22)25-16-6-4-5-7-17(16)29-35(3,32)33/h4-9,14,29H,10-13H2,1-3H3,(H2,24,25,26,28)
InChIKey
KVGQFDSHCXICPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
3
Molar refractivity
139.01
TPSA
124.61

LogP / Solubility

WLOGP
3.14
MLOGP
2.81
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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