6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one

C21H30N8O3 — CID 25071149

IUPAC6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCOCC4)nc3)c2n1
InChIInChI=1S/C21H30N8O3/c1-2-3-6-23-20-26-18(22)17-19(27-20)29(21(30)25-17)14-15-4-5-16(24-13-15)32-12-9-28-7-10-31-11-8-28/h4-5,13H,2-3,6-12,14H2,1H3,(H,25,30)(H3,22,23,26,27)
InChIKeyUTIYHCHOYXTXAM-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.07
Rot. Bonds10

About 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25071149) has the molecular formula C21H30N8O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25071149
Molecular FormulaC21H30N8O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCOCC4)nc3)c2n1
InChIInChI=1S/C21H30N8O3/c1-2-3-6-23-20-26-18(22)17-19(27-20)29(21(30)25-17)14-15-4-5-16(24-13-15)32-12-9-28-7-10-31-11-8-28/h4-5,13H,2-3,6-12,14H2,1H3,(H,25,30)(H3,22,23,26,27)
InChIKeyUTIYHCHOYXTXAM-UHFFFAOYSA-N
XLogP1.07
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one (CID 25071149) is 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCOCC4)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is UTIYHCHOYXTXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O3/c1-2-3-6-23-20-26-18(22)17-19(27-20)29(21(30)25-17)14-15-4-5-16(24-13-15)32-12-9-28-7-10-31-11-8-28/h4-5,13H,2-3,6-12,14H2,1H3,(H,25,30)(H3,22,23,26,27).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 442.52 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25071149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).