CAS RN: 1097652-82-8
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1097652-82-8
- Purity/Analytical Methods: >99.0%
1097652-82-8 / 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-phenylpyrimidine
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-phenylpyrimidine | 2-Phenyl-4,6-bis[3,5-di(3-pyridyl)phenyl]pyrimidine | SCHEMBL14781059
Basic Information
CAS
1097652-82-8
Multi CAS
No
Molecular Formula
C42H28N6
Molecular Weight
616.700000
Exact Mass
616.237545
SMILES
C1=CC=C(C=C1)C2=NC(=CC(=N2)C3=CC(=CC(=C3)C4=CN=CC=C4)C5=CN=CC=C5)C6=CC(=CC(=C6)C7=CN=CC=C7)C8=CN=CC=C8
InChI
InChI=1S/C42H28N6/c1-2-8-29(9-3-1)42-47-40(38-20-34(30-10-4-14-43-25-30)18-35(21-38)31-11-5-15-44-26-31)24-41(48-42)39-22-36(32-12-6-16-45-27-32)19-37(23-39)33-13-7-17-46-28-33/h1-28H
InChIKey
DRJMFCOWJRJJMN-UHFFFAOYSA-N
Synonyms
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-phenylpyrimidine
2-Phenyl-4,6-bis[3,5-di(3-pyridyl)phenyl]pyrimidine
SCHEMBL14781059
SCHEMBL30807115
AS-85207
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
48
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
191.26
TPSA
77.34
LogP / Solubility
WLOGP
9.73
MLOGP
8.61
XLogP3
7.4
Consensus LogP
8.58
Log S (ESOL)
-10.07
Class (ESOL)
Insoluble
Log S (Ali)
-11.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.42
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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