![CAS 1365802-18-1 1,4-Bis-[4-[4-Methyl-3-[[4-(pyridin-3-yl)pyriMidin-2-yl]aMino]phenyl]carbaMoyl]benzylpiperazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1365802-18-1.gif)
CAS RN: 1365802-18-1
1,4-Bis-[4-[4-Methyl-3-[[4-(pyridin-3-yl)pyriMidin-2-yl]aMino]phenyl]carbaMoyl]benzylpiperazine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1365802-18-1
- Purity/Analytical Methods: >99.0%
1365802-18-1 / N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzamide
Basic Information
CAS
1365802-18-1
Multi CAS
No
Molecular Formula
C52H48N12O2
Molecular Weight
873.000000
Exact Mass
872.402319
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)C)NC6=NC=CC(=N6)C7=CN=CC=C7)NC8=NC=CC(=N8)C9=CN=CC=C9
InChI
InChI=1S/C52H48N12O2/c1-35-7-17-43(29-47(35)61-51-55-23-19-45(59-51)41-5-3-21-53-31-41)57-49(65)39-13-9-37(10-14-39)33-63-25-27-64(28-26-63)34-38-11-15-40(16-12-38)50(66)58-44-18-8-36(2)48(30-44)62-52-56-24-20-46(60-52)42-6-4-22-54-32-42/h3-24,29-32H,25-28,33-34H2,1-2H3,(H,57,65)(H,58,66)(H,55,59,61)(H,56,60,62)
InChIKey
DZHKYOWYCVBDPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
48
Fraction Csp3
0.15
Rotatable bonds
14
H-bond acceptors
12
H-bond donors
4
Molar refractivity
258.79
TPSA
166.08
LogP / Solubility
WLOGP
9.32
MLOGP
8.28
XLogP3
7
Consensus LogP
8.2
Log S (ESOL)
-10.74
Class (ESOL)
Insoluble
Log S (Ali)
-13.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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