2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile

C26H25N5O4 — CID 170180347

About 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile

2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile (PubChem CID 170180347) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile
• PubChem CID: 170180347
• Molecular Formula: C26H25N5O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile
• SMILES: COc1cccc(Oc2ccc(-c3nc(C45COC(CO)(C4)C5)n4c3C(N)=NCC4)cc2)c1C#N
• InChI: InChI=1S/C26H25N5O4/c1-33-19-3-2-4-20(18(19)11-27)35-17-7-5-16(6-8-17)21-22-23(28)29-9-10-31(22)24(30-21)25-12-26(13-25,14-32)34-15-25/h2-8,32H,9-10,12-15H2,1H3,(H2,28,29)
• InChIKey: PRDFRSJMOGLEMD-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile?

The IUPAC name of 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile (CID 170180347) is 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile.

What is the SMILES notation for 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile?

The canonical SMILES for 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile is COc1cccc(Oc2ccc(-c3nc(C45COC(CO)(C4)C5)n4c3C(N)=NCC4)cc2)c1C#N.

What is the InChIKey of 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile?

The InChIKey is PRDFRSJMOGLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-33-19-3-2-4-20(18(19)11-27)35-17-7-5-16(6-8-17)21-22-23(28)29-9-10-31(22)24(30-21)25-12-26(13-25,14-32)34-15-25/h2-8,32H,9-10,12-15H2,1H3,(H2,28,29).

What are the key properties of 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile?

2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile has a molecular weight of 471.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-amino-3-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-5,6-dihydroimidazo[1,5-a]pyrazin-1-yl]phenoxy]-6-methoxybenzonitrile is sourced from PubChem (CID 170180347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).