3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide

C24H33N5O4 — CID 26914779

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2ccccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H33N5O4/c1-4-6-10-16-28-19(13-14-20(30)25-17-11-8-9-12-18(17)33-3)26-22-21(28)23(31)27-24(32)29(22)15-7-5-2/h8-9,11-12H,4-7,10,13-16H2,1-3H3,(H,25,30)(H,27,31,32)
InChIKeyVVHGGJQPOQNUNF-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.46
Rot. Bonds12

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

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide (PubChem CID 26914779) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
PubChem CID26914779
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2ccccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H33N5O4/c1-4-6-10-16-28-19(13-14-20(30)25-17-11-8-9-12-18(17)33-3)26-22-21(28)23(31)27-24(32)29(22)15-7-5-2/h8-9,11-12H,4-7,10,13-16H2,1-3H3,(H,25,30)(H,27,31,32)
InChIKeyVVHGGJQPOQNUNF-UHFFFAOYSA-N
XLogP3.46
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 26410612
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-(2,6-difluorophenyl)propanamide
CID 55345889
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-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-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 26864801
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
CID 42997489
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide (CID 26914779) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide is CCCCCn1c(CCC(=O)Nc2ccccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is VVHGGJQPOQNUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-6-10-16-28-19(13-14-20(30)25-17-11-8-9-12-18(17)33-3)26-22-21(28)23(31)27-24(32)29(22)15-7-5-2/h8-9,11-12H,4-7,10,13-16H2,1-3H3,(H,25,30)(H,27,31,32).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 455.56 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 26914779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).