![CAS 1784253-05-9 Methanesulfonamide, N-[2-[[5-chloro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]-, hydrochloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1784253-05-9.gif)
CAS RN: 1784253-05-9
Methanesulfonamide, N-[2-[[5-chloro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]-, hydrochloride (1:1)
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1784253-05-9
- Purity/Analytical Methods: >99.0%
1784253-05-9 / N-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide;hydrochloride
Basic Information
CAS
1784253-05-9
Multi CAS
No
Molecular Formula
C22H26Cl2N6O4S
Molecular Weight
541.400000
Exact Mass
540.111330
SMILES
COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl.Cl
InChI
InChI=1S/C22H25ClN6O4S.ClH/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31;/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27);1H
InChIKey
KWCBHUPLQMUKAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
141.79
TPSA
117.71
LogP / Solubility
WLOGP
4.26
MLOGP
3.79
XLogP3
4.26
Consensus LogP
4.1
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3
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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