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

C24H33N7O5 — CID 41262267

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCNc1ccc([N+](=O)[O-])cc1)n2CC(C)C
InChIInChI=1S/C24H33N7O5/c1-4-5-14-29-22-21(23(33)28-24(29)34)30(15-16(2)3)19(27-22)10-11-20(32)26-13-12-25-17-6-8-18(9-7-17)31(35)36/h6-9,16,25H,4-5,10-15H2,1-3H3,(H,26,32)(H,28,33,34)
InChIKeyZXDNGSKFALTWLU-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.41
Rot. Bonds13

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

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide (PubChem CID 41262267) has the molecular formula C24H33N7O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
PubChem CID41262267
Molecular FormulaC24H33N7O5
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCNc1ccc([N+](=O)[O-])cc1)n2CC(C)C
InChIInChI=1S/C24H33N7O5/c1-4-5-14-29-22-21(23(33)28-24(29)34)30(15-16(2)3)19(27-22)10-11-20(32)26-13-12-25-17-6-8-18(9-7-17)31(35)36/h6-9,16,25H,4-5,10-15H2,1-3H3,(H,26,32)(H,28,33,34)
InChIKeyZXDNGSKFALTWLU-UHFFFAOYSA-N
XLogP2.41
TPSA156.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
[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-(2,3,4-trifluorophenyl)propanamide
CID 26357819
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-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55732462
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-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55332994
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-ethyl-N-phenylpropanamide
CID 43025464

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide (CID 41262267) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCNc1ccc([N+](=O)[O-])cc1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide?
The InChIKey is ZXDNGSKFALTWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O5/c1-4-5-14-29-22-21(23(33)28-24(29)34)30(15-16(2)3)19(27-22)10-11-20(32)26-13-12-25-17-6-8-18(9-7-17)31(35)36/h6-9,16,25H,4-5,10-15H2,1-3H3,(H,26,32)(H,28,33,34).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide has a molecular weight of 499.57 g/mol, XLogP of 2.41, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 41262267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).