1-[(3R)-3-[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 118102366

About 1-[(3R)-3-[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-[(3R)-3-[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 118102366) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-[(3R)-3-[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-[(3R)-3-[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: 118102366
• Molecular Formula: C31H30FN7O3
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[(3R)-3-[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[C@@H](c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1
• InChI: InChI=1S/C31H30FN7O3/c1-19-35-15-21(16-36-19)18-41-26-12-24(32)13-27(14-26)42-25-7-5-22(6-8-25)28-29-30(33)34-9-11-39(29)31(37-28)23-4-3-10-38(17-23)20(2)40/h5-9,11-16,23H,3-4,10,17-18H2,1-2H3,(H2,33,34)/t23-/m1/s1
• InChIKey: CJNYSBUFJZYBQS-HSZRJFAPSA-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-[(3R)-3-[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-[(3R)-3-[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 118102366) is 1-[(3R)-3-[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-[(3R)-3-[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-[(3R)-3-[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[C@@H](c2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)nccn23)C1.

What is the InChIKey of 1-[(3R)-3-[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 CJNYSBUFJZYBQS-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H30FN7O3/c1-19-35-15-21(16-36-19)18-41-26-12-24(32)13-27(14-26)42-25-7-5-22(6-8-25)28-29-30(33)34-9-11-39(29)31(37-28)23-4-3-10-38(17-23)20(2)40/h5-9,11-16,23H,3-4,10,17-18H2,1-2H3,(H2,33,34)/t23-/m1/s1.

What are the key properties of 1-[(3R)-3-[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-[(3R)-3-[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-[(3R)-3-[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 118102366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).