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CAS 1354018-58-8 N-Cyclopropyl-N’-(S)-pyrrolidin-3-yl-pyriMidine-4,6-diaMine hydrochloride molecular structure lightbox
CAS RN: 1354018-58-8

N-Cyclopropyl-N’-(S)-pyrrolidin-3-yl-pyriMidine-4,6-diaMine hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260109 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1354018-58-8
  • Purity/Analytical Methods: >99.0%
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1354018-58-8 / 6-N-cyclopropyl-4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-4,6-diamine;hydrochloride

Standard CAS: 1354018-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354018-58-8
Multi CAS
No
Molecular Formula
C11H18ClN5
Molecular Weight
255.750000
Exact Mass
255.125073
SMILES
C1CNC[C@H]1NC2=NC=NC(=C2)NC3CC3.Cl
InChI
InChI=1S/C11H17N5.ClH/c1-2-8(1)15-10-5-11(14-7-13-10)16-9-3-4-12-6-9;/h5,7-9,12H,1-4,6H2,(H2,13,14,15,16);1H/t9-;/m0./s1
InChIKey
RDZHVHCKWLLWOY-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.82
TPSA
61.87

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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