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

C31H30FN7O3 — CID 118102243

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

1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone (PubChem CID 118102243) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
• PubChem CID: 118102243
• Molecular Formula: C31H30FN7O3
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)CC1
• InChI: InChI=1S/C31H30FN7O3/c1-19-35-16-21(17-36-19)18-41-26-13-24(32)14-27(15-26)42-25-5-3-22(4-6-25)28-29-30(33)34-9-12-39(29)31(37-28)23-7-10-38(11-8-23)20(2)40/h3-6,9,12-17,23H,7-8,10-11,18H2,1-2H3,(H2,33,34)
• InChIKey: ADNLTCJFYJOAKH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 120.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone (CID 118102243) is 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)CC1.

What is the InChIKey of 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

The InChIKey is ADNLTCJFYJOAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3/c1-19-35-16-21(17-36-19)18-41-26-13-24(32)14-27(15-26)42-25-5-3-22(4-6-25)28-29-30(33)34-9-12-39(29)31(37-28)23-7-10-38(11-8-23)20(2)40/h3-6,9,12-17,23H,7-8,10-11,18H2,1-2H3,(H2,33,34).

What are the key properties of 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 567.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118102243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).