CAS RN: 1784282-12-7
KHS101 hydrochloride
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5 package records2 with current stock2 grade groups
- Product code: starshine_CAS1784282-12-7
- Purity/Analytical Methods: >99.0%
1784282-12-7 / 4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
Basic Information
CAS
1784282-12-7
Multi CAS
No
Molecular Formula
C18H22ClN5S
Molecular Weight
375.900000
Exact Mass
375.128445
SMILES
CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3.Cl
InChI
InChI=1S/C18H21N5S.ClH/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14;/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23);1H
InChIKey
INVQHPQJFRKGIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.48
TPSA
62.73
LogP / Solubility
WLOGP
4.7
MLOGP
4.16
XLogP3
4.7
Consensus LogP
4.52
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1784300-41-9 7-BroMo-2-chloro-[1,2,4]triazolo[1,5-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32734889.gif)
