![CAS 2070015-25-5 N1,N2-Dimethyl-N1-[[3-[4-[[trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl]oxy]phenyl]-1H-pyrazol-4-yl]methyl]-1,2-ethanediamine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2070015-25-5.png)
CAS RN: 2070015-25-5
N1,N2-Dimethyl-N1-[[3-[4-[[trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl]oxy]phenyl]-1H-pyrazol-4-yl]methyl]-1,2-ethanediamine hydrochloride
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS2070015-25-5
- Purity/Analytical Methods: >99.0%
2070015-25-5 / N,N'-dimethyl-N'-[[5-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;hydrochloride
Basic Information
CAS
2070015-25-5
Multi CAS
No
Molecular Formula
C25H39ClN4O3
Molecular Weight
479.100000
Exact Mass
478.271069
SMILES
CNCCN(C)CC1=C(NN=C1)C2=CC=C(C=C2)OC3CC(C3)OCCC4CCOCC4.Cl
InChI
InChI=1S/C25H38N4O3.ClH/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19;/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28);1H
InChIKey
LIDZHJMYAKPGOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
133.08
TPSA
71.64
LogP / Solubility
WLOGP
3.89
MLOGP
3.46
XLogP3
3.89
Consensus LogP
3.75
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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