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CAS 1354010-22-2 (S)-3-(6-Methoxy-pyriMidin-4-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1354010-22-2

(S)-3-(6-Methoxy-pyriMidin-4-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250329 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354010-22-2
  • Purity/Analytical Methods: >99.0%
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1354010-22-2 / tert-butyl (3S)-3-[(6-methoxypyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

Standard CAS: 1354010-22-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354010-22-2
Multi CAS
No
Molecular Formula
C14H22N4O3
Molecular Weight
294.350000
Exact Mass
294.169191
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)NC2=CC(=NC=N2)OC
InChI
InChI=1S/C14H22N4O3/c1-14(2,3)21-13(19)18-6-5-10(8-18)17-11-7-12(20-4)16-9-15-11/h7,9-10H,5-6,8H2,1-4H3,(H,15,16,17)/t10-/m0/s1
InChIKey
SPSTWKUSFLVUOQ-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
78.42
TPSA
76.58

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-3.16

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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