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CAS 194787-36-5 5-(3-(benzyloxy)phenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-amine molecular structure lightbox
CAS RN: 194787-36-5

5-(3-(benzyloxy)phenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250622 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194787-36-5
  • Purity/Analytical Methods: >99.0%
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194787-36-5 / 5-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Standard CAS: 194787-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194787-36-5
Multi CAS
No
Molecular Formula
C19H16N4O
Molecular Weight
316.400000
Exact Mass
316.132411
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CNC4=NC=NC(=C34)N
InChI
InChI=1S/C19H16N4O/c20-18-17-16(10-21-19(17)23-12-22-18)14-7-4-8-15(9-14)24-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H3,20,21,22,23)
InChIKey
ZQRJZBYXLDCLFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.51
TPSA
76.82

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.4
Consensus LogP
3.51
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

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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