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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Related Compounds

3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
3-(6-morpholino-9H-purin-2-yl)phenol
CID 16049458
N-hydroxy-7-[2-[3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366954
7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366972
N-hydroxy-7-[2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118366988
N-hydroxy-2-[[2-(3-hydroxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648346
3-(6-(piperidin-1-yl)-9H-purin-2-yl)phenol
CID 25070230
3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
3-(4-Morpholin-4-yl-7-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42632991
3-{7-[1-(4-fluorobenzyl)piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl}phenol
CID 42632992
3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42635321

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).