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

C21H25FN6O4 — CID 118374537

IUPAC6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIInChI=1S/C21H25FN6O4/c22-15-6-5-14(12-16(15)29)19-24-20(27-8-10-32-11-9-27)18-21(25-19)28(13-23-18)7-3-1-2-4-17(30)26-31/h5-6,12-13,29,31H,1-4,7-11H2,(H,26,30)
InChIKeySRODINGBCOBDIW-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.24
Rot. Bonds8

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

6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide (PubChem CID 118374537) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
PubChem CID118374537
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIInChI=1S/C21H25FN6O4/c22-15-6-5-14(12-16(15)29)19-24-20(27-8-10-32-11-9-27)18-21(25-19)28(13-23-18)7-3-1-2-4-17(30)26-31/h5-6,12-13,29,31H,1-4,7-11H2,(H,26,30)
InChIKeySRODINGBCOBDIW-UHFFFAOYSA-N
XLogP2.24
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.24
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 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide (CID 118374537) is 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide is O=C(CCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO.
What is the InChIKey of 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide?
The InChIKey is SRODINGBCOBDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c22-15-6-5-14(12-16(15)29)19-24-20(27-8-10-32-11-9-27)18-21(25-19)28(13-23-18)7-3-1-2-4-17(30)26-31/h5-6,12-13,29,31H,1-4,7-11H2,(H,26,30).
What are the key properties of 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide?
6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide has a molecular weight of 444.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 118374537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).