CAS RN: 1417789-46-8
(S)-3-(3-AMino-pyridin-2-ylaMino)-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.20260320 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-46-8
- Purity/Analytical Methods: >99.0%
1417789-46-8 / tert-butyl (3S)-3-[(3-amino-2-pyridinyl)amino]pyrrolidine-1-carboxylate
Basic Information
CAS
1417789-46-8
Multi CAS
No
Molecular Formula
C14H22N4O2
Molecular Weight
278.350000
Exact Mass
278.174276
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)NC2=C(C=CC=N2)N
InChI
InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-10(9-18)17-12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKey
NEUIHEJKMNHETP-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.48
TPSA
80.48
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.84
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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