8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

C20H23FN4O2 — CID 6448754

IUPAC8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc(F)c3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H23FN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKeyJTQXOLBECFVKGM-MDZDMXLPSA-N
MW370.43 g/mol
LogP3.03
Rot. Bonds6

About 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 6448754) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID6448754
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc(F)c3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H23FN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKeyJTQXOLBECFVKGM-MDZDMXLPSA-N
XLogP3.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 6448754) is 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3cccc(F)c3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is JTQXOLBECFVKGM-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+.
What are the key properties of 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 370.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).