2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C27H23F3N6O2 — CID 160846758

About 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160846758) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160846758
• Molecular Formula: C27H23F3N6O2
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.18
• IUPAC Name: 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC4CCC4)nc32)cc1
• InChI: InChI=1S/C27H23F3N6O2/c1-35-15-21(27(28,29)30)33-24(35)17-9-7-16(8-10-17)14-36-22(37)12-18-13-32-23(34-25(18)36)20-6-3-11-31-26(20)38-19-4-2-5-19/h3,6-11,13,15,19H,2,4-5,12,14H2,1H3
• InChIKey: RSWPKDXMWBHPAN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160846758) is 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC4CCC4)nc32)cc1.

What is the InChIKey of 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is RSWPKDXMWBHPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-35-15-21(27(28,29)30)33-24(35)17-9-7-16(8-10-17)14-36-22(37)12-18-13-32-23(34-25(18)36)20-6-3-11-31-26(20)38-19-4-2-5-19/h3,6-11,13,15,19H,2,4-5,12,14H2,1H3.

What are the key properties of 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 520.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclobutyloxy-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160846758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).