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

C23H32N6O3 — CID 27554231

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCCCCCn1c(CCC(=O)NCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H32N6O3/c1-3-5-9-15-28-18(11-12-19(30)25-16-17-10-7-8-13-24-17)26-21-20(28)22(31)27-23(32)29(21)14-6-4-2/h7-8,10,13H,3-6,9,11-12,14-16H2,1-2H3,(H,25,30)(H,27,31,32)
InChIKeyMPOFJXIKDDVLBM-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.52
Rot. Bonds12

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

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 27554231) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
PubChem CID27554231
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCCCCCn1c(CCC(=O)NCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H32N6O3/c1-3-5-9-15-28-18(11-12-19(30)25-16-17-10-7-8-13-24-17)26-21-20(28)22(31)27-23(32)29(21)14-6-4-2/h7-8,10,13H,3-6,9,11-12,14-16H2,1-2H3,(H,25,30)(H,27,31,32)
InChIKeyMPOFJXIKDDVLBM-UHFFFAOYSA-N
XLogP2.52
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.52
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-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-methoxyphenyl)propanamide
CID 26914779
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-(2,6-difluorophenyl)propanamide
CID 55345889
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-methylpropyl)propanamide
CID 27538992
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
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-(4-methylcyclohexyl)propanamide
CID 42997489
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 26410612
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 27554231) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide is CCCCCn1c(CCC(=O)NCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is MPOFJXIKDDVLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-3-5-9-15-28-18(11-12-19(30)25-16-17-10-7-8-13-24-17)26-21-20(28)22(31)27-23(32)29(21)14-6-4-2/h7-8,10,13H,3-6,9,11-12,14-16H2,1-2H3,(H,25,30)(H,27,31,32).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 440.55 g/mol, XLogP of 2.52, 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-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 27554231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).