2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one

C20H19N5O — CID 135708933

IUPAC2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one
SMILESNc1cccc(-c2nc3ncn(CCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N5O/c21-16-10-4-9-15(12-16)18-23-19-17(20(26)24-18)25(13-22-19)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11,21H2,(H,23,24,26)
InChIKeyKIAVFASTIOMOPR-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.00
Rot. Bonds5

About 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one

2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one (PubChem CID 135708933) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one
PubChem CID135708933
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one
SMILESNc1cccc(-c2nc3ncn(CCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N5O/c21-16-10-4-9-15(12-16)18-23-19-17(20(26)24-18)25(13-22-19)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11,21H2,(H,23,24,26)
InChIKeyKIAVFASTIOMOPR-UHFFFAOYSA-N
XLogP3.00
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-7-(2-phenylethyl)-1H-purin-6-one
CID 135708870
2-(3-aminophenyl)-7-[(3-methoxyphenyl)methyl]-1H-purin-6-one
CID 135708910
2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
CID 135709102
2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708848
2-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135709057
7-[(3-methylphenyl)methyl]-2-pyridin-3-yl-1H-purin-6-one
CID 135708913
2-(3-aminophenyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764468
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135404915
3-[1-(3-phenylpropyl)triazol-4-yl]aniline
CID 141429766

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one?
The IUPAC name of 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one (CID 135708933) is 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one.
What is the SMILES notation for 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one?
The canonical SMILES for 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one is Nc1cccc(-c2nc3ncn(CCCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one?
The InChIKey is KIAVFASTIOMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c21-16-10-4-9-15(12-16)18-23-19-17(20(26)24-18)25(13-22-19)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11,21H2,(H,23,24,26).
What are the key properties of 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one?
2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one has a molecular weight of 345.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-7-(3-phenylpropyl)-1H-purin-6-one is sourced from PubChem (CID 135708933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).