CAS RN: 1615197-10-8
BAY 61-3606 (hydrochloride)
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1615197-10-8
- Purity/Analytical Methods: >99.0%
1615197-10-8 / 2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide;hydrochloride
Basic Information
CAS
1615197-10-8
Multi CAS
No
Molecular Formula
C20H19ClN6O3
Molecular Weight
426.900000
Exact Mass
426.120716
SMILES
COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC.Cl
InChI
InChI=1S/C20H18N6O3.ClH/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19;/h3-11H,1-2H3,(H2,21,27)(H,23,24,25);1H
InChIKey
HLYFDKZWVIBYKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
114.81
TPSA
116.66
LogP / Solubility
WLOGP
3.07
MLOGP
2.73
XLogP3
3.07
Consensus LogP
2.96
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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