CAS RN: 1445830-50-1
BAY-320
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251103 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1445830-50-1
- Purity/Analytical Methods: >99.0%
1445830-50-1 / 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
Basic Information
CAS
1445830-50-1
Multi CAS
No
Molecular Formula
C26H26F2N6O2
Molecular Weight
492.500000
Exact Mass
492.208530
SMILES
CCOC1=CC(=C(C(=C1)F)CN2C(=C(C(=N2)C3=NC=C(C(=N3)NC4=CC=NC=C4)OC)C)C5CC5)F
InChI
InChI=1S/C26H26F2N6O2/c1-4-36-18-11-20(27)19(21(28)12-18)14-34-24(16-5-6-16)15(2)23(33-34)26-30-13-22(35-3)25(32-26)31-17-7-9-29-10-8-17/h7-13,16H,4-6,14H2,1-3H3,(H,29,30,31,32)
InChIKey
WAELFQHBZPHEMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
23
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
130.67
TPSA
86.98
LogP / Solubility
WLOGP
5.4
MLOGP
4.79
XLogP3
4.1
Consensus LogP
4.76
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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