3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide

C24H32FN5O3 — CID 26410612

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2cc(F)ccc2C)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H32FN5O3/c1-4-6-8-14-29-19(11-12-20(31)26-18-15-17(25)10-9-16(18)3)27-22-21(29)23(32)28-24(33)30(22)13-7-5-2/h9-10,15H,4-8,11-14H2,1-3H3,(H,26,31)(H,28,32,33)
InChIKeyJLQMLFKBKXWWOV-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.90
Rot. Bonds11

About 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide (PubChem CID 26410612) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
PubChem CID26410612
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2cc(F)ccc2C)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H32FN5O3/c1-4-6-8-14-29-19(11-12-20(31)26-18-15-17(25)10-9-16(18)3)27-22-21(29)23(32)28-24(33)30(22)13-7-5-2/h9-10,15H,4-8,11-14H2,1-3H3,(H,26,31)(H,28,32,33)
InChIKeyJLQMLFKBKXWWOV-UHFFFAOYSA-N
XLogP3.90
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-quinolin-5-ylpropanamide
CID 26242280
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30887067
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 26864801
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 27554231
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
CID 42997489
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide (CID 26410612) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide is CCCCCn1c(CCC(=O)Nc2cc(F)ccc2C)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide?
The InChIKey is JLQMLFKBKXWWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-4-6-8-14-29-19(11-12-20(31)26-18-15-17(25)10-9-16(18)3)27-22-21(29)23(32)28-24(33)30(22)13-7-5-2/h9-10,15H,4-8,11-14H2,1-3H3,(H,26,31)(H,28,32,33).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide has a molecular weight of 457.55 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 26410612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).