CAS RN: 1289585-36-9
(R)-3-(6-Chloro-pyrimidin-4-ylamino)-pyrrolidine-1-carboxylic acid tert-butyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250123 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1289585-36-9
- Purity/Analytical Methods: >99.0%
1289585-36-9 / tert-butyl (3R)-3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
Basic Information
CAS
1289585-36-9
Multi CAS
No
Molecular Formula
C13H19ClN4O2
Molecular Weight
298.770000
Exact Mass
298.119654
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)NC2=CC(=NC=N2)Cl
InChI
InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11/h6,8-9H,4-5,7H2,1-3H3,(H,15,16,17)/t9-/m1/s1
InChIKey
WIVWPUMWEWLZOG-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.88
TPSA
67.35
LogP / Solubility
WLOGP
2.55
MLOGP
2.26
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
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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