5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one

C20H18FN7O — CID 59408947

IUPAC5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one
SMILESC=C(C)n1cnc2c(NCCc3ccc(=O)[nH]c3)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C20H18FN7O/c1-12(2)28-11-25-17-19(23-6-5-13-3-4-16(29)24-8-13)26-18(27-20(17)28)14-7-15(21)10-22-9-14/h3-4,7-11H,1,5-6H2,2H3,(H,24,29)(H,23,26,27)
InChIKeyXHWHELCTRJYWCG-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.86
Rot. Bonds6

About 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one

5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one (PubChem CID 59408947) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one
PubChem CID59408947
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one
SMILESC=C(C)n1cnc2c(NCCc3ccc(=O)[nH]c3)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C20H18FN7O/c1-12(2)28-11-25-17-19(23-6-5-13-3-4-16(29)24-8-13)26-18(27-20(17)28)14-7-15(21)10-22-9-14/h3-4,7-11H,1,5-6H2,2H3,(H,24,29)(H,23,26,27)
InChIKeyXHWHELCTRJYWCG-UHFFFAOYSA-N
XLogP2.86
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one (CID 59408947) is 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one is C=C(C)n1cnc2c(NCCc3ccc(=O)[nH]c3)nc(-c3cncc(F)c3)nc21.
What is the InChIKey of 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one?
The InChIKey is XHWHELCTRJYWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-12(2)28-11-25-17-19(23-6-5-13-3-4-16(29)24-8-13)26-18(27-20(17)28)14-7-15(21)10-22-9-14/h3-4,7-11H,1,5-6H2,2H3,(H,24,29)(H,23,26,27).
What are the key properties of 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one?
5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one has a molecular weight of 391.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one is sourced from PubChem (CID 59408947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).