1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone

C29H26FN7O3 — CID 118102348

IUPAC1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H26FN7O3/c1-17-33-12-19(13-34-17)16-39-24-9-22(30)10-25(11-24)40-23-5-3-20(4-6-23)26-27-28(31)32-7-8-37(27)29(35-26)21-14-36(15-21)18(2)38/h3-13,21H,14-16H2,1-2H3,(H2,31,32)
InChIKeyWYCUQLQDHDLVLU-UHFFFAOYSA-N
MW539.57 g/mol
LogP4.53
Rot. Bonds7

About 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone

1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone (PubChem CID 118102348) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
PubChem CID118102348
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H26FN7O3/c1-17-33-12-19(13-34-17)16-39-24-9-22(30)10-25(11-24)40-23-5-3-20(4-6-23)26-27-28(31)32-7-8-37(27)29(35-26)21-14-36(15-21)18(2)38/h3-13,21H,14-16H2,1-2H3,(H2,31,32)
InChIKeyWYCUQLQDHDLVLU-UHFFFAOYSA-N
XLogP4.53
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone (CID 118102348) is 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
The InChIKey is WYCUQLQDHDLVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-17-33-12-19(13-34-17)16-39-24-9-22(30)10-25(11-24)40-23-5-3-20(4-6-23)26-27-28(31)32-7-8-37(27)29(35-26)21-14-36(15-21)18(2)38/h3-13,21H,14-16H2,1-2H3,(H2,31,32).
What are the key properties of 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone?
1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone has a molecular weight of 539.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118102348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).