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CAS 1353994-21-4 (S)-3-(6-CyclopropylaMino-pyriMidin-4-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1353994-21-4

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353994-21-4
  • Purity/Analytical Methods: >99.0%
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1353994-21-4 / tert-butyl (3S)-3-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

Standard CAS: 1353994-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353994-21-4
Multi CAS
No
Molecular Formula
C16H25N5O2
Molecular Weight
319.400000
Exact Mass
319.200825
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)NC2=NC=NC(=C2)NC3CC3
InChI
InChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-7-6-12(9-21)20-14-8-13(17-10-18-14)19-11-4-5-11/h8,10-12H,4-7,9H2,1-3H3,(H2,17,18,19,20)/t12-/m0/s1
InChIKey
GCNDRINEZNODLG-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
88.51
TPSA
79.38

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

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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