CAS RN: 1234015-54-3
5-(5-(2-(3-aMinopropoxy)-6-Methoxyphenyl)-1H-pyrazol-3-ylaMino)pyrazine-2-carbonitrile hydrochloride
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1234015-54-3
- Purity/Analytical Methods: >99.0%
1234015-54-3 / 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride
Basic Information
CAS
1234015-54-3
Multi CAS
No
Molecular Formula
C18H21Cl2N7O2
Molecular Weight
438.300000
Exact Mass
437.113378
SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.Cl.Cl
InChI
InChI=1S/C18H19N7O2.2ClH/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);2*1H
InChIKey
KMEIPKXRCJTZBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
114.27
TPSA
134.76
LogP / Solubility
WLOGP
3.06
MLOGP
2.72
XLogP3
3.06
Consensus LogP
2.95
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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