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CAS 203436-13-9 9H-Purin-6-aMine, 2-chloro-N-[(4-Methoxyphenyl)Methyl]-9-(1-Methylethyl)- molecular structure lightbox
CAS RN: 203436-13-9

9H-Purin-6-aMine, 2-chloro-N-[(4-Methoxyphenyl)Methyl]-9-(1-Methylethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS203436-13-9
  • Purity/Analytical Methods: >99.0%
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203436-13-9 / 2-chloro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

Standard CAS: 203436-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203436-13-9
Multi CAS
No
Molecular Formula
C16H18ClN5O
Molecular Weight
331.800000
Exact Mass
331.119988
SMILES
CC(C)N1C=NC2=C(N=C(N=C21)Cl)NCC3=CC=C(C=C3)OC
InChI
InChI=1S/C16H18ClN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKey
PDMSQJKBAMAEQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
91.04
TPSA
64.86

LogP / Solubility

WLOGP
3.68
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.48
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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