6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H28N6O2 — CID 139415735

About 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139415735) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 139415735
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(C)=O)c(O)c5)CC4)nc32)C1
• InChI: InChI=1S/C25H28N6O2/c1-16(32)21-4-3-19(13-23(21)33)29-7-9-30(10-8-29)24-6-5-22-17(14-26)15-31(25(22)28-24)20-11-18(12-20)27-2/h3-6,13,15,18,20,27,33H,7-12H2,1-2H3
• InChIKey: DQRKEDFKLQOPQK-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 97.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139415735) is 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(C)=O)c(O)c5)CC4)nc32)C1.

What is the InChIKey of 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is DQRKEDFKLQOPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16(32)21-4-3-19(13-23(21)33)29-7-9-30(10-8-29)24-6-5-22-17(14-26)15-31(25(22)28-24)20-11-18(12-20)27-2/h3-6,13,15,18,20,27,33H,7-12H2,1-2H3.

What are the key properties of 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139415735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).