3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one

C17H13FN6O — CID 20749947

IUPAC3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-n2c(-c3cccc(F)c3)nc3c(N)ncnc32)c1=O
InChIInChI=1S/C17H13FN6O/c1-23-7-3-6-12(17(23)25)24-15(10-4-2-5-11(18)8-10)22-13-14(19)20-9-21-16(13)24/h2-9H,1H3,(H2,19,20,21)
InChIKeyBGMPMMIKCHYWQA-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.90
Rot. Bonds2

About 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one

3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one (PubChem CID 20749947) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one
PubChem CID20749947
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-n2c(-c3cccc(F)c3)nc3c(N)ncnc32)c1=O
InChIInChI=1S/C17H13FN6O/c1-23-7-3-6-12(17(23)25)24-15(10-4-2-5-11(18)8-10)22-13-14(19)20-9-21-16(13)24/h2-9H,1H3,(H2,19,20,21)
InChIKeyBGMPMMIKCHYWQA-UHFFFAOYSA-N
XLogP1.90
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one (CID 20749947) is 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one is Cn1cccc(-n2c(-c3cccc(F)c3)nc3c(N)ncnc32)c1=O.
What is the InChIKey of 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one?
The InChIKey is BGMPMMIKCHYWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O/c1-23-7-3-6-12(17(23)25)24-15(10-4-2-5-11(18)8-10)22-13-14(19)20-9-21-16(13)24/h2-9H,1H3,(H2,19,20,21).
What are the key properties of 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one?
3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one has a molecular weight of 336.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 20749947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).