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CAS 1353999-98-0 (R)-3-(6-Ethoxy-2-Methylsulfanyl-pyriMidin-4-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1353999-98-0

(R)-3-(6-Ethoxy-2-Methylsulfanyl-pyriMidin-4-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353999-98-0
  • Purity/Analytical Methods: >99.0%
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1353999-98-0 / tert-butyl (3R)-3-[(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

Standard CAS: 1353999-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353999-98-0
Multi CAS
No
Molecular Formula
C16H26N4O3S
Molecular Weight
354.500000
Exact Mass
354.172562
SMILES
CCOC1=NC(=NC(=C1)N[C@@H]2CCN(C2)C(=O)OC(C)(C)C)SC
InChI
InChI=1S/C16H26N4O3S/c1-6-22-13-9-12(18-14(19-13)24-5)17-11-7-8-20(10-11)15(21)23-16(2,3)4/h9,11H,6-8,10H2,1-5H3,(H,17,18,19)/t11-/m1/s1
InChIKey
UIYZFIHSFYAETP-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.82
TPSA
76.58

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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