![CAS 1268273-90-0 2-amino-N-[3-[[2-(4-methyl-1-piperazinyl)-4-(phenylmethoxy)-5-pyrimidinyl]thio]phenyl] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268273-90-0.gif)
CAS RN: 1268273-90-0
2-amino-N-[3-[[2-(4-methyl-1-piperazinyl)-4-(phenylmethoxy)-5-pyrimidinyl]thio]phenyl]
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1268273-90-0
- Purity/Analytical Methods: >99.0%
1268273-90-0 / 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide
Basic Information
CAS
1268273-90-0
Multi CAS
No
Molecular Formula
C24H28N6O2S
Molecular Weight
464.600000
Exact Mass
464.199445
SMILES
CN1CCN(CC1)C2=NC=C(C(=N2)OCC3=CC=CC=C3)SC4=CC=CC(=C4)NC(=O)CN
InChI
InChI=1S/C24H28N6O2S/c1-29-10-12-30(13-11-29)24-26-16-21(23(28-24)32-17-18-6-3-2-4-7-18)33-20-9-5-8-19(14-20)27-22(31)15-25/h2-9,14,16H,10-13,15,17,25H2,1H3,(H,27,31)
InChIKey
LBJCUDZMNPAWPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
130.77
TPSA
96.61
LogP / Solubility
WLOGP
2.86
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
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)
-3.53
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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