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CAS 136675-83-7 Propanamide, N-(8-bromo-6,9-dihydro-6-oxo-1H-purin-2-yl)-2,2-dimethyl- molecular structure lightbox
CAS RN: 136675-83-7

Propanamide, N-(8-bromo-6,9-dihydro-6-oxo-1H-purin-2-yl)-2,2-dimethyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS136675-83-7
  • Purity/Analytical Methods: >99.0%
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136675-83-7 / N-(8-bromo-6-oxo-1,7-dihydropurin-2-yl)-2,2-dimethylpropanamide

Standard CAS: 136675-83-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136675-83-7
Multi CAS
No
Molecular Formula
C10H12BrN5O2
Molecular Weight
314.140000
Exact Mass
313.017440
SMILES
CC(C)(C)C(=O)NC1=NC2=C(C(=O)N1)NC(=N2)Br
InChI
InChI=1S/C10H12BrN5O2/c1-10(2,3)7(18)16-9-14-5-4(6(17)15-9)12-8(11)13-5/h1-3H3,(H3,12,13,14,15,16,17,18)
InChIKey
AQIZRYCMCCSUBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
70.29
TPSA
103.53

LogP / Solubility

WLOGP
1.39
MLOGP
1.24
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
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
Yes
Synthetic Accessibility
1.5

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