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

C27H40N6O3 — CID 27897949

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCCN(CC)c1ccccc1)n2CC(C)C
InChIInChI=1S/C27H40N6O3/c1-5-7-18-32-25-24(26(35)30-27(32)36)33(19-20(3)4)22(29-25)14-15-23(34)28-16-11-17-31(6-2)21-12-9-8-10-13-21/h8-10,12-13,20H,5-7,11,14-19H2,1-4H3,(H,28,34)(H,30,35,36)
InChIKeyBNBBBQRSADFRNA-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.31
Rot. Bonds14

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

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide (PubChem CID 27897949) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
PubChem CID27897949
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCCN(CC)c1ccccc1)n2CC(C)C
InChIInChI=1S/C27H40N6O3/c1-5-7-18-32-25-24(26(35)30-27(32)36)33(19-20(3)4)22(29-25)14-15-23(34)28-16-11-17-31(6-2)21-12-9-8-10-13-21/h8-10,12-13,20H,5-7,11,14-19H2,1-4H3,(H,28,34)(H,30,35,36)
InChIKeyBNBBBQRSADFRNA-UHFFFAOYSA-N
XLogP3.31
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.31
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-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 34708940
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
CID 41262267
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55732462
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 27554231
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide (CID 27897949) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCCN(CC)c1ccccc1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide?
The InChIKey is BNBBBQRSADFRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O3/c1-5-7-18-32-25-24(26(35)30-27(32)36)33(19-20(3)4)22(29-25)14-15-23(34)28-16-11-17-31(6-2)21-12-9-8-10-13-21/h8-10,12-13,20H,5-7,11,14-19H2,1-4H3,(H,28,34)(H,30,35,36).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide has a molecular weight of 496.66 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide is sourced from PubChem (CID 27897949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).