CAS RN: 1417789-70-8
(S)-3-(4-EthylaMino-pyriMidin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
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.20250227 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-70-8
- Purity/Analytical Methods: >99.0%
1417789-70-8 / tert-butyl (3S)-3-[4-(ethylamino)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
Basic Information
CAS
1417789-70-8
Multi CAS
No
Molecular Formula
C15H24N4O3
Molecular Weight
308.380000
Exact Mass
308.184841
SMILES
CCNC1=NC(=NC=C1)O[C@H]2CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H24N4O3/c1-5-16-12-6-8-17-13(18-12)21-11-7-9-19(10-11)14(20)22-15(2,3)4/h6,8,11H,5,7,9-10H2,1-4H3,(H,16,17,18)/t11-/m0/s1
InChIKey
UMWDTOBAYFIQRE-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
83.04
TPSA
76.58
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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