7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide

C22H27FN6O4 — CID 118366972

IUPAC7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIInChI=1S/C22H27FN6O4/c23-16-7-6-15(13-17(16)30)20-25-21(28-9-11-33-12-10-28)19-22(26-20)29(14-24-19)8-4-2-1-3-5-18(31)27-32/h6-7,13-14,30,32H,1-5,8-12H2,(H,27,31)
InChIKeyOAHXCGZZQBKUGR-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.63
Rot. Bonds9

About 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide

7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (PubChem CID 118366972) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
PubChem CID118366972
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIInChI=1S/C22H27FN6O4/c23-16-7-6-15(13-17(16)30)20-25-21(28-9-11-33-12-10-28)19-22(26-20)29(14-24-19)8-4-2-1-3-5-18(31)27-32/h6-7,13-14,30,32H,1-5,8-12H2,(H,27,31)
InChIKeyOAHXCGZZQBKUGR-UHFFFAOYSA-N
XLogP2.63
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (CID 118366972) is 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO.
What is the InChIKey of 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The InChIKey is OAHXCGZZQBKUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c23-16-7-6-15(13-17(16)30)20-25-21(28-9-11-33-12-10-28)19-22(26-20)29(14-24-19)8-4-2-1-3-5-18(31)27-32/h6-7,13-14,30,32H,1-5,8-12H2,(H,27,31).
What are the key properties of 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide has a molecular weight of 458.49 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 118366972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).