2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone

C13H10BrN5O — CID 62023863

IUPAC2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
SMILESNc1ncnc2c1ncn2CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrN5O/c14-9-3-1-8(2-4-9)10(20)5-19-7-18-11-12(15)16-6-17-13(11)19/h1-4,6-7H,5H2,(H2,15,16,17)
InChIKeyJXYDYIZBGYWFOU-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.05
Rot. Bonds3

About 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone

2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone (PubChem CID 62023863) has the molecular formula C13H10BrN5O and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
PubChem CID62023863
Molecular FormulaC13H10BrN5O
Molecular Weight332.16 g/mol
Exact Mass331.01
IUPAC Name2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
SMILESNc1ncnc2c1ncn2CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrN5O/c14-9-3-1-8(2-4-9)10(20)5-19-7-18-11-12(15)16-6-17-13(11)19/h1-4,6-7H,5H2,(H2,15,16,17)
InChIKeyJXYDYIZBGYWFOU-UHFFFAOYSA-N
XLogP2.05
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone (CID 62023863) is 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone is Nc1ncnc2c1ncn2CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is JXYDYIZBGYWFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O/c14-9-3-1-8(2-4-9)10(20)5-19-7-18-11-12(15)16-6-17-13(11)19/h1-4,6-7H,5H2,(H2,15,16,17).
What are the key properties of 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone?
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 332.16 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 62023863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).