2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one

C12H12N6O — CID 136934425

IUPAC2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CCc2cccnc2)c(=O)[nH]1
InChIInChI=1S/C12H12N6O/c13-12-16-10-9(11(19)17-12)15-7-18(10)5-3-8-2-1-4-14-6-8/h1-2,4,6-7H,3,5H2,(H3,13,16,17,19)
InChIKeyKVJBTIUAIYRNIY-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.34
Rot. Bonds3

About 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one

2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one (PubChem CID 136934425) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
PubChem CID136934425
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CCc2cccnc2)c(=O)[nH]1
InChIInChI=1S/C12H12N6O/c13-12-16-10-9(11(19)17-12)15-7-18(10)5-3-8-2-1-4-14-6-8/h1-2,4,6-7H,3,5H2,(H3,13,16,17,19)
InChIKeyKVJBTIUAIYRNIY-UHFFFAOYSA-N
XLogP0.34
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953538
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
CID 135432866

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one (CID 136934425) is 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one is Nc1nc2c(ncn2CCc2cccnc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one?
The InChIKey is KVJBTIUAIYRNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-12-16-10-9(11(19)17-12)15-7-18(10)5-3-8-2-1-4-14-6-8/h1-2,4,6-7H,3,5H2,(H3,13,16,17,19).
What are the key properties of 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one?
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one has a molecular weight of 256.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one is sourced from PubChem (CID 136934425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).