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CAS 332117-28-9 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(1-methylpropyl)phenyl]acetamide molecular structure lightbox
CAS RN: 332117-28-9

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(1-methylpropyl)phenyl]acetamide

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2 package records0 with current stock1 grade group
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Batchno.20250619 10mg Out of stock Inquiry
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  • Product code: starshine_CAS332117-28-9
  • Purity/Analytical Methods: >99.0%
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332117-28-9 / N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

Standard CAS: 332117-28-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
332117-28-9
Multi CAS
Yes
Molecular Formula
C19H23N5O3
Molecular Weight
369.400000
Exact Mass
369.180090
InChI
InChI=1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)
InChIKey
ZUTUWJYMCADJHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
103.99
TPSA
90.92

LogP / Solubility

WLOGP
1.59
MLOGP
1.42
XLogP3
2.2
Consensus LogP
1.74
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85

Drug-likeness / Medicinal Chemistry

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

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