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CAS 121405-36-5 5-p-Tolyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine molecular structure lightbox
CAS RN: 121405-36-5

5-p-Tolyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121405-36-5
  • Purity/Analytical Methods: >99.0%
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121405-36-5 / 5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Standard CAS: 121405-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121405-36-5
Multi CAS
No
Molecular Formula
C13H12N4
Molecular Weight
224.260000
Exact Mass
224.106196
SMILES
CC1=CC=C(C=C1)C2=CNC3=NC=NC(=C23)N
InChI
InChI=1S/C13H12N4/c1-8-2-4-9(5-3-8)10-6-15-13-11(10)12(14)16-7-17-13/h2-7H,1H3,(H3,14,15,16,17)
InChIKey
VXQBOTXEVAIGGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.47
TPSA
67.59

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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