7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one

C21H27N7O3 — CID 126580532

IUPAC7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
SMILESNc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)CO)c3n2)cn1
InChIInChI=1S/C21H27N7O3/c22-17-6-5-15(12-23-17)19-25-20(27-8-10-31-11-9-27)18-21(26-19)28(14-24-18)7-3-1-2-4-16(30)13-29/h5-6,12,14,29H,1-4,7-11,13H2,(H2,22,23)
InChIKeyHKUFULJLLSLNSJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.43
Rot. Bonds9

About 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one

7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one (PubChem CID 126580532) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one.

Molecular Properties

Compound Name7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
PubChem CID126580532
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
SMILESNc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)CO)c3n2)cn1
InChIInChI=1S/C21H27N7O3/c22-17-6-5-15(12-23-17)19-25-20(27-8-10-31-11-9-27)18-21(26-19)28(14-24-18)7-3-1-2-4-16(30)13-29/h5-6,12,14,29H,1-4,7-11,13H2,(H2,22,23)
InChIKeyHKUFULJLLSLNSJ-UHFFFAOYSA-N
XLogP1.43
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
CID 126580553
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]-2-hydroxyethanone
CID 159245169
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one
CID 159646523
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985
7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
CID 126580548
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118374535
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
CID 123591133
1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58234093
7-[2-(2-aminopyrimidin-5-yl)-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-hydroxyheptanamide;7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;N-[8-(2,6-dipyrrolidin-1-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-[2-[3-(hydroxymethyl)phenyl]-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-methylheptanamide
CID 161183298

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one?
The IUPAC name of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one (CID 126580532) is 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one.
What is the SMILES notation for 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one?
The canonical SMILES for 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one is Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCC(=O)CO)c3n2)cn1.
What is the InChIKey of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one?
The InChIKey is HKUFULJLLSLNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c22-17-6-5-15(12-23-17)19-25-20(27-8-10-31-11-9-27)18-21(26-19)28(14-24-18)7-3-1-2-4-16(30)13-29/h5-6,12,14,29H,1-4,7-11,13H2,(H2,22,23).
What are the key properties of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one?
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one has a molecular weight of 425.49 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one is sourced from PubChem (CID 126580532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).