N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide

C21H28N8O4 — CID 118366994

IUPACN-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIInChI=1S/C21H28N8O4/c1-32-21-22-12-15(13-23-21)18-25-19(28-8-10-33-11-9-28)17-20(26-18)29(14-24-17)7-5-3-2-4-6-16(30)27-31/h12-14,31H,2-11H2,1H3,(H,27,30)
InChIKeyBFQLNFXKRXENAT-UHFFFAOYSA-N
MW456.51 g/mol
LogP1.58
Rot. Bonds10

About N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide

N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide (PubChem CID 118366994) has the molecular formula C21H28N8O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide
PubChem CID118366994
Molecular FormulaC21H28N8O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC NameN-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIInChI=1S/C21H28N8O4/c1-32-21-22-12-15(13-23-21)18-25-19(28-8-10-33-11-9-28)17-20(26-18)29(14-24-17)7-5-3-2-4-6-16(30)27-31/h12-14,31H,2-11H2,1H3,(H,27,30)
InChIKeyBFQLNFXKRXENAT-UHFFFAOYSA-N
XLogP1.58
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide?
The IUPAC name of N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide (CID 118366994) is N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide.
What is the SMILES notation for N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide?
The canonical SMILES for N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide is COc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1.
What is the InChIKey of N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide?
The InChIKey is BFQLNFXKRXENAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O4/c1-32-21-22-12-15(13-23-21)18-25-19(28-8-10-33-11-9-28)17-20(26-18)29(14-24-17)7-5-3-2-4-6-16(30)27-31/h12-14,31H,2-11H2,1H3,(H,27,30).
What are the key properties of N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide?
N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide has a molecular weight of 456.51 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]heptanamide is sourced from PubChem (CID 118366994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).