CAS 101155-02-6 9-(2-fluorobenzyl)-6-(methylamino)-9H-purine molecular structure

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CAS RN: 101155-02-6

9-(2-fluorobenzyl)-6-(methylamino)-9H-purine

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2 package records1 with current stock2 grade groups

Grade In stock only

Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20251014	1ml	In stock		Inquiry

Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20260217	1mg / 5mg / 25mg	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS101155-02-6
Purity/Analytical Methods: >99.0%

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101155-02-6 / 9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine

9-(2-fluorobenzyl)-6-(methylamino)-9H-purine | BW A78U | DX8S5Q0N0S

Standard CAS: 101155-02-6 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

101155-02-6

Multi CAS

Molecular Formula

C13H12FN5

Molecular Weight

257.270000

Exact Mass

257.107674

SMILES

CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F

InChI

InChI=1S/C13H12FN5/c1-15-12-11-13(17-7-16-12)19(8-18-11)6-9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16,17)

InChIKey

MZABAGHILOTTOD-UHFFFAOYSA-N

Synonyms

9-(2-fluorobenzyl)-6-(methylamino)-9H-purine BW A78U DX8S5Q0N0S DTXSID50143759 BW-A-78U

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.15

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

70.37

TPSA

55.63

LogP / Solubility

WLOGP

2.06

MLOGP

1.82

XLogP3

2.5

Consensus LogP

2.13

Log S (ESOL)

-3.12

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.15

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.4

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.83

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

1.5

9-(2-fluorobenzyl)-6-(methylamino)-9H-purine

Product Availability

101155-02-6 / 9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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