1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one

C22H28N6O4 — CID 126580553

IUPAC1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)CO)c3n2)cn1
InChIInChI=1S/C22H28N6O4/c1-31-18-7-6-16(13-23-18)20-25-21(27-9-11-32-12-10-27)19-22(26-20)28(15-24-19)8-4-2-3-5-17(30)14-29/h6-7,13,15,29H,2-5,8-12,14H2,1H3
InChIKeyYCAXBYJAGAYHQU-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.86
Rot. Bonds10

About 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one

1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one (PubChem CID 126580553) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one.

Molecular Properties

Compound Name1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
PubChem CID126580553
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)CO)c3n2)cn1
InChIInChI=1S/C22H28N6O4/c1-31-18-7-6-16(13-23-18)20-25-21(27-9-11-32-12-10-27)19-22(26-20)28(15-24-19)8-4-2-3-5-17(30)14-29/h6-7,13,15,29H,2-5,8-12,14H2,1H3
InChIKeyYCAXBYJAGAYHQU-UHFFFAOYSA-N
XLogP1.86
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
CID 126580532
4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]-2-hydroxyethanone
CID 159245169
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one
CID 159646523
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine
CID 172950666
4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide
CID 159750869
7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
CID 126580548
ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 145172448
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
CID 123591133

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one?
The IUPAC name of 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one (CID 126580553) is 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one.
What is the SMILES notation for 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one?
The canonical SMILES for 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one is COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)CO)c3n2)cn1.
What is the InChIKey of 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one?
The InChIKey is YCAXBYJAGAYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-31-18-7-6-16(13-23-18)20-25-21(27-9-11-32-12-10-27)19-22(26-20)28(15-24-19)8-4-2-3-5-17(30)14-29/h6-7,13,15,29H,2-5,8-12,14H2,1H3.
What are the key properties of 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one?
1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one has a molecular weight of 440.50 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one is sourced from PubChem (CID 126580553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).