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

C20H19FN6O2 — CID 118395109

IUPAC4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESCc1ccnc(Nc2ccc(F)c(-c3cnc(N4CCNC(=O)C45CC5)o3)c2)n1
InChIInChI=1S/C20H19FN6O2/c1-12-4-7-23-18(25-12)26-13-2-3-15(21)14(10-13)16-11-24-19(29-16)27-9-8-22-17(28)20(27)5-6-20/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,22,28)(H,23,25,26)
InChIKeyIDDOQLIIYBDYJY-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.79
Rot. Bonds4

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

4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 118395109) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
PubChem CID118395109
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESCc1ccnc(Nc2ccc(F)c(-c3cnc(N4CCNC(=O)C45CC5)o3)c2)n1
InChIInChI=1S/C20H19FN6O2/c1-12-4-7-23-18(25-12)26-13-2-3-15(21)14(10-13)16-11-24-19(29-16)27-9-8-22-17(28)20(27)5-6-20/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,22,28)(H,23,25,26)
InChIKeyIDDOQLIIYBDYJY-UHFFFAOYSA-N
XLogP2.79
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (CID 118395109) is 4-[5-[2-fluoro-5-[(4-methylpyrimidin-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-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is Cc1ccnc(Nc2ccc(F)c(-c3cnc(N4CCNC(=O)C45CC5)o3)c2)n1.
What is the InChIKey of 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is IDDOQLIIYBDYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-12-4-7-23-18(25-12)26-13-2-3-15(21)14(10-13)16-11-24-19(29-16)27-9-8-22-17(28)20(27)5-6-20/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,22,28)(H,23,25,26).
What are the key properties of 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 394.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 118395109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).