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

C24H31FN6O5 — CID 118374527

IUPAC7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO
InChIInChI=1S/C24H31FN6O5/c25-18-7-6-17(15-19(18)36-14-11-32)22-27-23(30-9-12-35-13-10-30)21-24(28-22)31(16-26-21)8-4-2-1-3-5-20(33)29-34/h6-7,15-16,32,34H,1-5,8-14H2,(H,29,33)
InChIKeyKCZRMEPZYCDOQR-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.30
Rot. Bonds12

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

7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (PubChem CID 118374527) has the molecular formula C24H31FN6O5 and a molecular weight of 502.55 g/mol. Its IUPAC name is 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
PubChem CID118374527
Molecular FormulaC24H31FN6O5
Molecular Weight502.55 g/mol
Exact Mass502.23
IUPAC Name7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO
InChIInChI=1S/C24H31FN6O5/c25-18-7-6-17(15-19(18)36-14-11-32)22-27-23(30-9-12-35-13-10-30)21-24(28-22)31(16-26-21)8-4-2-1-3-5-20(33)29-34/h6-7,15-16,32,34H,1-5,8-14H2,(H,29,33)
InChIKeyKCZRMEPZYCDOQR-UHFFFAOYSA-N
XLogP2.30
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (CID 118374527) is 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO.
What is the InChIKey of 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The InChIKey is KCZRMEPZYCDOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O5/c25-18-7-6-17(15-19(18)36-14-11-32)22-27-23(30-9-12-35-13-10-30)21-24(28-22)31(16-26-21)8-4-2-1-3-5-20(33)29-34/h6-7,15-16,32,34H,1-5,8-14H2,(H,29,33).
What are the key properties of 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide has a molecular weight of 502.55 g/mol, XLogP of 2.30, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 118374527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).