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CAS 1354000-17-1 (R)-3-(6-DiethylaMino-pyriMidin-4-ylaMino)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1354000-17-1

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354000-17-1
  • Purity/Analytical Methods: >99.0%
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1354000-17-1 / tert-butyl (3R)-3-[[6-(diethylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

Standard CAS: 1354000-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354000-17-1
Multi CAS
No
Molecular Formula
C17H29N5O2
Molecular Weight
335.400000
Exact Mass
335.232125
SMILES
CCN(CC)C1=NC=NC(=C1)N[C@@H]2CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H29N5O2/c1-6-21(7-2)15-10-14(18-12-19-15)20-13-8-9-22(11-13)16(23)24-17(3,4)5/h10,12-13H,6-9,11H2,1-5H3,(H,18,19,20)/t13-/m1/s1
InChIKey
UIBPYNFVGCMRIQ-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.43
TPSA
70.59

LogP / Solubility

WLOGP
2.74
MLOGP
2.43
XLogP3
2.8
Consensus LogP
2.66
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
No
Log Kp (skin permeation)
-2.82

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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