CAS RN: 1030123-90-0
AEM1
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260221 | 25mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1030123-90-0
- Purity/Analytical Methods: >99.0%
1030123-90-0 / N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
AEM1 | N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine | 1-(2H-1,3-benzodioxol-5-yl)-N-[5-(4-fluorophenyl)-1H,4H-thieno[2,3-d]pyrimidin-4-ylidene]methanamine
Basic Information
CAS
1030123-90-0
Multi CAS
Yes
Molecular Formula
C20H14FN3O2S
Molecular Weight
379.400000
Exact Mass
379.079076
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=C4C(=CSC4=NC=N3)C5=CC=C(C=C5)F
InChI
InChI=1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24)
InChIKey
QGYLTGSHWIGJJD-UHFFFAOYSA-N
Synonyms
AEM1
N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
1-(2H-1,3-benzodioxol-5-yl)-N-[5-(4-fluorophenyl)-1H,4H-thieno[2,3-d]pyrimidin-4-ylidene]methanamine
CHEMBL4459594
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
102.7
TPSA
56.27
LogP / Solubility
WLOGP
4.84
MLOGP
4.28
XLogP3
4.9
Consensus LogP
4.67
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
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)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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