2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone

C13H9F2N5O — CID 62024049

IUPAC2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone
SMILESNc1ncnc2c1ncn2CC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H9F2N5O/c14-7-1-2-9(15)8(3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2,(H2,16,17,18)
InChIKeyHEPYBWOGAQGFTA-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.57
Rot. Bonds3

About 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone

2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone (PubChem CID 62024049) has the molecular formula C13H9F2N5O and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone
PubChem CID62024049
Molecular FormulaC13H9F2N5O
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone
SMILESNc1ncnc2c1ncn2CC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H9F2N5O/c14-7-1-2-9(15)8(3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2,(H2,16,17,18)
InChIKeyHEPYBWOGAQGFTA-UHFFFAOYSA-N
XLogP1.57
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile
CID 62023309
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
1-(2,4-dichlorophenyl)-2-(6-phenylpurin-9-yl)ethanone
CID 162663200
2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one
CID 66579114
9-[2-(phosphorosomethoxy)prop-2-enyl]purin-6-amine
CID 166551576
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
CID 137499406
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone (CID 62024049) is 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone is Nc1ncnc2c1ncn2CC(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone?
The InChIKey is HEPYBWOGAQGFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5O/c14-7-1-2-9(15)8(3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2,(H2,16,17,18).
What are the key properties of 2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone?
2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone has a molecular weight of 289.25 g/mol, XLogP of 1.57, 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-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 62024049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).