2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide

C22H28FN5O3 — CID 18290957

IUPAC2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1C)c(=O)n2CCCC
InChIInChI=1S/C22H28FN5O3/c1-4-6-10-26-14-24-20-19(26)21(30)28(22(31)27(20)11-7-5-2)13-18(29)25-17-12-16(23)9-8-15(17)3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,25,29)
InChIKeyPLTQTVZYHCHKEO-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.05
Rot. Bonds9

About 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide

2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 18290957) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
PubChem CID18290957
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1C)c(=O)n2CCCC
InChIInChI=1S/C22H28FN5O3/c1-4-6-10-26-14-24-20-19(26)21(30)28(22(31)27(20)11-7-5-2)13-18(29)25-17-12-16(23)9-8-15(17)3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,25,29)
InChIKeyPLTQTVZYHCHKEO-UHFFFAOYSA-N
XLogP3.05
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide (CID 18290957) is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide is CCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1C)c(=O)n2CCCC.
What is the InChIKey of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
The InChIKey is PLTQTVZYHCHKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-4-6-10-26-14-24-20-19(26)21(30)28(22(31)27(20)11-7-5-2)13-18(29)25-17-12-16(23)9-8-15(17)3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,25,29).
What are the key properties of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 18290957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).