3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one

C25H28N6O2 — CID 110094217

About 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one

3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 110094217) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 110094217
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CC1Cc2cc(CCC(=O)N3CCC(c4cncc(Nc5cnccn5)n4)CC3)ccc2O1
• InChI: InChI=1S/C25H28N6O2/c1-17-12-20-13-18(2-4-22(20)33-17)3-5-25(32)31-10-6-19(7-11-31)21-14-27-16-24(29-21)30-23-15-26-8-9-28-23/h2,4,8-9,13-17,19H,3,5-7,10-12H2,1H3,(H,28,29,30)
• InChIKey: SNNFWWRWYNGRTE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one (CID 110094217) is 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one is CC1Cc2cc(CCC(=O)N3CCC(c4cncc(Nc5cnccn5)n4)CC3)ccc2O1.

What is the InChIKey of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is SNNFWWRWYNGRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-12-20-13-18(2-4-22(20)33-17)3-5-25(32)31-10-6-19(7-11-31)21-14-27-16-24(29-21)30-23-15-26-8-9-28-23/h2,4,8-9,13-17,19H,3,5-7,10-12H2,1H3,(H,28,29,30).

What are the key properties of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one?

3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 444.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[4-[6-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110094217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).