CAS RN: 1445830-39-6
BAY524
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1445830-39-6
- Purity/Analytical Methods: >99.0%
1445830-39-6 / 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
Basic Information
CAS
1445830-39-6
Multi CAS
No
Molecular Formula
C24H24F2N6O3
Molecular Weight
482.500000
Exact Mass
482.187795
SMILES
CCOC1=CC(=C(C(=C1)F)CN2C(=C(C(=N2)C3=NC=C(C(=N3)NC4=CC=NC=C4)OC)C)OC)F
InChI
InChI=1S/C24H24F2N6O3/c1-5-35-16-10-18(25)17(19(26)11-16)13-32-24(34-4)14(2)21(31-32)23-28-12-20(33-3)22(30-23)29-15-6-8-27-9-7-15/h6-12H,5,13H2,1-4H3,(H,27,28,29,30)
InChIKey
LMRCQVHTZUUHFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
125.24
TPSA
96.21
LogP / Solubility
WLOGP
4.53
MLOGP
4.02
XLogP3
3.8
Consensus LogP
4.12
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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