![CAS 2201066-35-3 2,3-diphenyl-6-(quinolin-6-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2201066-35-3.gif)
CAS RN: 2201066-35-3
2,3-diphenyl-6-(quinolin-6-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS2201066-35-3
- Purity/Analytical Methods: >99.0%
2201066-35-3 / 2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
Basic Information
CAS
2201066-35-3
Multi CAS
No
Molecular Formula
C27H18N4O
Molecular Weight
414.500000
Exact Mass
414.148061
SMILES
C1=CC=C(C=C1)C2=C(NN3C2=NC=C(C3=O)C4=CC5=C(C=C4)N=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C27H18N4O/c32-27-22(20-13-14-23-21(16-20)12-7-15-28-23)17-29-26-24(18-8-3-1-4-9-18)25(30-31(26)27)19-10-5-2-6-11-19/h1-17,30H
InChIKey
VGWAPISXSPOLIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
127.42
TPSA
63.05
LogP / Solubility
WLOGP
5.57
MLOGP
4.93
XLogP3
4.8
Consensus LogP
5.1
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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