8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione

C23H23FN4O4 — CID 25060079

IUPAC8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CCCCF)c1=O
InChIInChI=1S/C23H23FN4O4/c1-5-13-28-22(29)20-21(27(23(28)30)14-7-6-12-24)25-19(26(20)2)11-9-16-8-10-17(31-3)18(15-16)32-4/h1,8,10,15H,6-7,12-14H2,2-4H3
InChIKeyGXHOLNPEMWFHMH-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.70
Rot. Bonds7

About 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 25060079) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID25060079
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CCCCF)c1=O
InChIInChI=1S/C23H23FN4O4/c1-5-13-28-22(29)20-21(27(23(28)30)14-7-6-12-24)25-19(26(20)2)11-9-16-8-10-17(31-3)18(15-16)32-4/h1,8,10,15H,6-7,12-14H2,2-4H3
InChIKeyGXHOLNPEMWFHMH-UHFFFAOYSA-N
XLogP1.70
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 25060079) is 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CCCCF)c1=O.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is GXHOLNPEMWFHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-5-13-28-22(29)20-21(27(23(28)30)14-7-6-12-24)25-19(26(20)2)11-9-16-8-10-17(31-3)18(15-16)32-4/h1,8,10,15H,6-7,12-14H2,2-4H3.
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 438.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(4-fluorobutyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 25060079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).