5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile

C25H19BrN6O4 — CID 89460618

About 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile

5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile (PubChem CID 89460618) has the molecular formula C25H19BrN6O4 and a molecular weight of 547.37 g/mol. Its IUPAC name is 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile
• PubChem CID: 89460618
• Molecular Formula: C25H19BrN6O4
• Molecular Weight: 547.37 g/mol
• Exact Mass: 546.07
• IUPAC Name: 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile
• SMILES: CCc1[nH]c2nc(Oc3cc(C#N)c(OC)c(OC)c3)nc(Oc3ccc4nccnc4c3)c2c1Br
• InChI: InChI=1S/C25H19BrN6O4/c1-4-16-21(26)20-23(30-16)31-25(36-15-9-13(12-27)22(34-3)19(11-15)33-2)32-24(20)35-14-5-6-17-18(10-14)29-8-7-28-17/h5-11H,4H2,1-3H3,(H,30,31,32)
• InChIKey: WZCSBNJKTCMAJK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 128.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.37
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile?

The IUPAC name of 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile (CID 89460618) is 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile.

What is the SMILES notation for 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile?

The canonical SMILES for 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile is CCc1[nH]c2nc(Oc3cc(C#N)c(OC)c(OC)c3)nc(Oc3ccc4nccnc4c3)c2c1Br.

What is the InChIKey of 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile?

The InChIKey is WZCSBNJKTCMAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6O4/c1-4-16-21(26)20-23(30-16)31-25(36-15-9-13(12-27)22(34-3)19(11-15)33-2)32-24(20)35-14-5-6-17-18(10-14)29-8-7-28-17/h5-11H,4H2,1-3H3,(H,30,31,32).

What are the key properties of 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile?

5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile has a molecular weight of 547.37 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 89460618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).