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CAS 519178-28-0 N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-1H-Purine-2,6-diamine molecular structure lightbox
CAS RN: 519178-28-0

N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-1H-Purine-2,6-diamine

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9 package records5 with current stock2 grade groups
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  • Product code: starshine_CAS519178-28-0
  • Purity/Analytical Methods: >99.0%
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519178-28-0 / 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

Standard CAS: 519178-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
519178-28-0
Multi CAS
No
Molecular Formula
C20F3H16N7O2
Molecular Weight
443.400000
Exact Mass
443.131757
InChI
InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
InChIKey
DDSBPUYZPWNNGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
110.88
TPSA
121.66

LogP / Solubility

WLOGP
4.5
MLOGP
3.99
XLogP3
4.4
Consensus LogP
4.3
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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