4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

C25H22N6O2 — CID 118394828

IUPAC4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESO=C1NCCN(c2ncc(-c3cccc(Nc4nccc(-c5ccccc5)n4)c3)o2)C12CC2
InChIInChI=1S/C25H22N6O2/c32-22-25(10-11-25)31(14-13-26-22)24-28-16-21(33-24)18-7-4-8-19(15-18)29-23-27-12-9-20(30-23)17-5-2-1-3-6-17/h1-9,12,15-16H,10-11,13-14H2,(H,26,32)(H,27,29,30)
InChIKeyWJQNGZJQWVTNLJ-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.01
Rot. Bonds5

About 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 118394828) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
PubChem CID118394828
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESO=C1NCCN(c2ncc(-c3cccc(Nc4nccc(-c5ccccc5)n4)c3)o2)C12CC2
InChIInChI=1S/C25H22N6O2/c32-22-25(10-11-25)31(14-13-26-22)24-28-16-21(33-24)18-7-4-8-19(15-18)29-23-27-12-9-20(30-23)17-5-2-1-3-6-17/h1-9,12,15-16H,10-11,13-14H2,(H,26,32)(H,27,29,30)
InChIKeyWJQNGZJQWVTNLJ-UHFFFAOYSA-N
XLogP4.01
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (CID 118394828) is 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.
What is the SMILES notation for 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is O=C1NCCN(c2ncc(-c3cccc(Nc4nccc(-c5ccccc5)n4)c3)o2)C12CC2.
What is the InChIKey of 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is WJQNGZJQWVTNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c32-22-25(10-11-25)31(14-13-26-22)24-28-16-21(33-24)18-7-4-8-19(15-18)29-23-27-12-9-20(30-23)17-5-2-1-3-6-17/h1-9,12,15-16H,10-11,13-14H2,(H,26,32)(H,27,29,30).
What are the key properties of 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 438.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 118394828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).