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CAS 1308672-74-3 N-(2-(diMethylaMino)ethyl)-1-(3-((4-((2-Methyl-1H-indol-5-yl)oxy)pyriMidin-2-yl)aMino)phenyl)MethanesulfonaMide molecular structure lightbox
CAS RN: 1308672-74-3

N-(2-(diMethylaMino)ethyl)-1-(3-((4-((2-Methyl-1H-indol-5-yl)oxy)pyriMidin-2-yl)aMino)phenyl)MethanesulfonaMide

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14 package records13 with current stock3 grade groups
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Batchno.20250602 10mg / 50mg / 200mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
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  • Product code: LINN830100
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1308672-74-3 / N-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

Standard CAS: 1308672-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1308672-74-3
Multi CAS
No
Molecular Formula
C24H28N6O3S
Molecular Weight
480.600000
Exact Mass
480.194360
SMILES
CC1=CC2=C(N1)C=CC(=C2)OC3=NC(=NC=C3)NC4=CC=CC(=C4)CS(=O)(=O)NCCN(C)C
InChI
InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)
InChIKey
TTZSNFLLYPYKIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
134.05
TPSA
112.24

LogP / Solubility

WLOGP
3.78
MLOGP
3.36
XLogP3
3.4
Consensus LogP
3.51
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.97

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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