3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione

C23H37N5O4 — CID 43059045

IUPAC3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CCC(=O)N2CCOC(CC)C2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H37N5O4/c1-4-7-9-13-27-18(10-11-19(29)26-14-15-32-17(6-3)16-26)24-21-20(27)22(30)25-23(31)28(21)12-8-5-2/h17H,4-16H2,1-3H3,(H,25,30,31)
InChIKeyQVBFOJKDCWZVSS-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.45
Rot. Bonds11

About 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione

3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione (PubChem CID 43059045) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
PubChem CID43059045
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Name3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(CCC(=O)N2CCOC(CC)C2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H37N5O4/c1-4-7-9-13-27-18(10-11-19(29)26-14-15-32-17(6-3)16-26)24-21-20(27)22(30)25-23(31)28(21)12-8-5-2/h17H,4-16H2,1-3H3,(H,25,30,31)
InChIKeyQVBFOJKDCWZVSS-UHFFFAOYSA-N
XLogP2.45
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692
3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 32612261
3-butyl-8-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 60525432
N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
CID 35824765
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-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
3-butyl-8-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 112802766
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-(5-fluoro-2-methylphenyl)propanamide
CID 26410612

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione (CID 43059045) is 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione is CCCCCn1c(CCC(=O)N2CCOC(CC)C2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
The InChIKey is QVBFOJKDCWZVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-4-7-9-13-27-18(10-11-19(29)26-14-15-32-17(6-3)16-26)24-21-20(27)22(30)25-23(31)28(21)12-8-5-2/h17H,4-16H2,1-3H3,(H,25,30,31).
What are the key properties of 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione?
3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione has a molecular weight of 447.58 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione is sourced from PubChem (CID 43059045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).