3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione

C28H24F3N7O2 — CID 162370184

About 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione

3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 162370184) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione
• PubChem CID: 162370184
• Molecular Formula: C28H24F3N7O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione
• SMILES: CCN1C(=O)NC(=O)C2C1N=C(Cc1cn3ccccc3n1)N2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C28H24F3N7O2/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31/h3-12,14,16,24-25H,2,13,15H2,1H3,(H,35,39,40)
• InChIKey: UXCXPYYLERZDNM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione?

The IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione (CID 162370184) is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione.

What is the SMILES notation for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione?

The canonical SMILES for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(Cc1cn3ccccc3n1)N2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1.

What is the InChIKey of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione?

The InChIKey is UXCXPYYLERZDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31/h3-12,14,16,24-25H,2,13,15H2,1H3,(H,35,39,40).

What are the key properties of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione?

3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 547.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 162370184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).