6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C22H20BrF3N6O3S — CID 162317519

About 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 162317519) has the molecular formula C22H20BrF3N6O3S and a molecular weight of 585.41 g/mol. Its IUPAC name is 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 162317519
• Molecular Formula: C22H20BrF3N6O3S
• Molecular Weight: 585.41 g/mol
• Exact Mass: 584.05
• IUPAC Name: 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H19BrN6OS.C2HF3O2/c1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15;3-2(4,5)1(6)7/h3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26);(H,6,7)
• InChIKey: FUPLELQZFPPSDP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 120.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 162317519) is 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is FUPLELQZFPPSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6OS.C2HF3O2/c1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15;3-2(4,5)1(6)7/h3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26);(H,6,7).

What are the key properties of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 585.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162317519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).