[9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride

C21H22ClN5 — CID 11731662

IUPAC[9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride
SMILESC[NH2+]c1nc(CCc2ccccc2)nc2c1ncn2Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H21N5.ClH/c1-22-20-19-21(26(15-23-19)14-17-10-6-3-7-11-17)25-18(24-20)13-12-16-8-4-2-5-9-16;/h2-11,15H,12-14H2,1H3,(H,22,24,25);1H
InChIKeyITLUWMJHJZLJPL-UHFFFAOYSA-N
MW379.89 g/mol
LogP-0.51
Rot. Bonds6

About [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride

[9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride (PubChem CID 11731662) has the molecular formula C21H22ClN5 and a molecular weight of 379.89 g/mol. Its IUPAC name is [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride.

Molecular Properties

Compound Name[9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride
PubChem CID11731662
Molecular FormulaC21H22ClN5
Molecular Weight379.89 g/mol
Exact Mass379.16
IUPAC Name[9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride
SMILESC[NH2+]c1nc(CCc2ccccc2)nc2c1ncn2Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H21N5.ClH/c1-22-20-19-21(26(15-23-19)14-17-10-6-3-7-11-17)25-18(24-20)13-12-16-8-4-2-5-9-16;/h2-11,15H,12-14H2,1H3,(H,22,24,25);1H
InChIKeyITLUWMJHJZLJPL-UHFFFAOYSA-N
XLogP-0.51
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9-benzyl-2-cyclohexylpurin-6-yl)-methylazanium chloride
CID 10882854
9-benzyl-2,6-diphenylpurine
CID 15499193
9-benzyl-2-pentylpurine
CID 54073118
3-benzylimidazo[4,5-b]pyridine
CID 11009167
9-benzyl-2,6-dimethoxypurine
CID 141432217
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
6,9-dibenzyl-2-chloropurine
CID 11759453
(9-benzyl-2-chloropurin-6-yl)methanol
CID 11601518
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798

Frequently Asked Questions

What is the IUPAC name of [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride?
The IUPAC name of [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride (CID 11731662) is [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride.
What is the SMILES notation for [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride?
The canonical SMILES for [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride is C[NH2+]c1nc(CCc2ccccc2)nc2c1ncn2Cc1ccccc1.[Cl-].
What is the InChIKey of [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride?
The InChIKey is ITLUWMJHJZLJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5.ClH/c1-22-20-19-21(26(15-23-19)14-17-10-6-3-7-11-17)25-18(24-20)13-12-16-8-4-2-5-9-16;/h2-11,15H,12-14H2,1H3,(H,22,24,25);1H.
What are the key properties of [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride?
[9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride has a molecular weight of 379.89 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzyl-2-(2-phenylethyl)purin-6-yl]-methylazanium chloride is sourced from PubChem (CID 11731662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).