3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide

C22H26F3N5O3 — CID 26357819

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(F)c(F)c1F)n2CC(C)C
InChIInChI=1S/C22H26F3N5O3/c1-4-5-10-29-20-19(21(32)28-22(29)33)30(11-12(2)3)15(27-20)8-9-16(31)26-14-7-6-13(23)17(24)18(14)25/h6-7,12H,4-5,8-11H2,1-3H3,(H,26,31)(H,28,32,33)
InChIKeyYYTGHAXLHHNTAY-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.33
Rot. Bonds9

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 26357819) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID26357819
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(F)c(F)c1F)n2CC(C)C
InChIInChI=1S/C22H26F3N5O3/c1-4-5-10-29-20-19(21(32)28-22(29)33)30(11-12(2)3)15(27-20)8-9-16(31)26-14-7-6-13(23)17(24)18(14)25/h6-7,12H,4-5,8-11H2,1-3H3,(H,26,31)(H,28,32,33)
InChIKeyYYTGHAXLHHNTAY-UHFFFAOYSA-N
XLogP3.33
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 26357819) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(F)c(F)c1F)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is YYTGHAXLHHNTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-4-5-10-29-20-19(21(32)28-22(29)33)30(11-12(2)3)15(27-20)8-9-16(31)26-14-7-6-13(23)17(24)18(14)25/h6-7,12H,4-5,8-11H2,1-3H3,(H,26,31)(H,28,32,33).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 465.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 26357819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).