N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide

C26H28N6O4 — CID 118374534

IUPACN-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide
SMILESCC(C)n1cnc2c(-c3cccc(OCc4ccc(C(=O)NO)cc4)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C26H28N6O4/c1-17(2)32-16-27-23-22(28-26(29-24(23)32)31-10-12-35-13-11-31)20-4-3-5-21(14-20)36-15-18-6-8-19(9-7-18)25(33)30-34/h3-9,14,16-17,34H,10-13,15H2,1-2H3,(H,30,33)
InChIKeyJCIOIKMNJDGIQA-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.61
Rot. Bonds7

About N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide

N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide (PubChem CID 118374534) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide
PubChem CID118374534
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC NameN-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide
SMILESCC(C)n1cnc2c(-c3cccc(OCc4ccc(C(=O)NO)cc4)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C26H28N6O4/c1-17(2)32-16-27-23-22(28-26(29-24(23)32)31-10-12-35-13-11-31)20-4-3-5-21(14-20)36-15-18-6-8-19(9-7-18)25(33)30-34/h3-9,14,16-17,34H,10-13,15H2,1-2H3,(H,30,33)
InChIKeyJCIOIKMNJDGIQA-UHFFFAOYSA-N
XLogP3.61
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide (CID 118374534) is N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide is CC(C)n1cnc2c(-c3cccc(OCc4ccc(C(=O)NO)cc4)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
The InChIKey is JCIOIKMNJDGIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-17(2)32-16-27-23-22(28-26(29-24(23)32)31-10-12-35-13-11-31)20-4-3-5-21(14-20)36-15-18-6-8-19(9-7-18)25(33)30-34/h3-9,14,16-17,34H,10-13,15H2,1-2H3,(H,30,33).
What are the key properties of N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide?
N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide has a molecular weight of 488.55 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenoxy]methyl]benzamide is sourced from PubChem (CID 118374534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).