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CAS 722544-51-6 1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)- molecular structure lightbox
CAS RN: 722544-51-6

1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-

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  • Product code: starshine_CAS722544-51-6
  • Purity/Analytical Methods: >99.0%
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722544-51-6 / 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

Standard CAS: 722544-51-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
722544-51-6
Multi CAS
Yes
Molecular Formula
C26FH30N7O3
Molecular Weight
507.600000
Exact Mass
507.239416
InChI
InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
InChIKey
QYZOGCMHVIGURT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
4
Molar refractivity
139.45
TPSA
128.29

LogP / Solubility

WLOGP
3.5
MLOGP
3.12
XLogP3
3
Consensus LogP
3.21
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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