3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

C23H22FN5O2 — CID 58102462

IUPAC3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCc1cc(F)cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C23H22FN5O2/c1-15-9-16(11-18(24)10-15)13-29-14-25-21-20(17-3-2-4-19(30)12-17)26-23(27-22(21)29)28-5-7-31-8-6-28/h2-4,9-12,14,30H,5-8,13H2,1H3
InChIKeyICUQOXNPDWHLOW-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.53
Rot. Bonds4

About 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 58102462) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID58102462
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCc1cc(F)cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C23H22FN5O2/c1-15-9-16(11-18(24)10-15)13-29-14-25-21-20(17-3-2-4-19(30)12-17)26-23(27-22(21)29)28-5-7-31-8-6-28/h2-4,9-12,14,30H,5-8,13H2,1H3
InChIKeyICUQOXNPDWHLOW-UHFFFAOYSA-N
XLogP3.53
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 58102462) is 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is Cc1cc(F)cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is ICUQOXNPDWHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-9-16(11-18(24)10-15)13-29-14-25-21-20(17-3-2-4-19(30)12-17)26-23(27-22(21)29)28-5-7-31-8-6-28/h2-4,9-12,14,30H,5-8,13H2,1H3.
What are the key properties of 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 419.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-fluoro-5-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 58102462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).