2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C25H20F6N8O — CID 129139680

About 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139680) has the molecular formula C25H20F6N8O and a molecular weight of 562.48 g/mol. Its IUPAC name is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
• PubChem CID: 129139680
• Molecular Formula: C25H20F6N8O
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
• SMILES: CN(CC(F)(F)F)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
• InChI: InChI=1S/C25H20F6N8O/c1-37-12-18(25(29,30)31)35-20(37)15-7-5-14(6-8-15)11-39-22-17(34-23(39)40)10-33-19(36-22)16-4-3-9-32-21(16)38(2)13-24(26,27)28/h3-10,12H,11,13H2,1-2H3,(H,34,40)
• InChIKey: BJCOODKEXXIJSI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

The IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139680) is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

What is the SMILES notation for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

The canonical SMILES for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CN(CC(F)(F)F)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.

What is the InChIKey of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

The InChIKey is BJCOODKEXXIJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N8O/c1-37-12-18(25(29,30)31)35-20(37)15-7-5-14(6-8-15)11-39-22-17(34-23(39)40)10-33-19(36-22)16-4-3-9-32-21(16)38(2)13-24(26,27)28/h3-10,12H,11,13H2,1-2H3,(H,34,40).

What are the key properties of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 562.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).