CAS RN: 1124329-14-1

9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one

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  • Product code: starshine_CAS1124329-14-1
  • Purity/Analytical Methods: >99.0%
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1124329-14-1 / 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one

AZ3146 | AZ 3146 | AZ-3146

Standard CAS: 1124329-14-1 Multi CAS: Yes

Basic Information

CAS
1124329-14-1
Multi CAS
Yes
Molecular Formula
C24H32N6O3
Molecular Weight
452.500000
Exact Mass
452.253589
SMILES
CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC
InChI
InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKey
YUKWVHPTFRQHMF-UHFFFAOYSA-N
Synonyms
AZ3146 AZ 3146 AZ-3146 9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one MFCD18384959

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
127.7
TPSA
86.44

LogP / Solubility

WLOGP
3.47
MLOGP
3.08
XLogP3
3.2
Consensus LogP
3.25
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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