6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C27H33N7 — CID 139425771

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

6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139425771) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 139425771
• Molecular Formula: C27H33N7
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.28
• IUPAC Name: 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: C=C(c1ccc(N2CCN(c3ccc4c(C#N)cn(C5CC(NC)C5)c4n3)CC2)cc1)N(C)C
• InChI: InChI=1S/C27H33N7/c1-19(31(3)4)20-5-7-23(8-6-20)32-11-13-33(14-12-32)26-10-9-25-21(17-28)18-34(27(25)30-26)24-15-22(16-24)29-2/h5-10,18,22,24,29H,1,11-16H2,2-4H3
• InChIKey: XNRINDGGICYEOG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 63.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139425771) is 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is C=C(c1ccc(N2CCN(c3ccc4c(C#N)cn(C5CC(NC)C5)c4n3)CC2)cc1)N(C)C.

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

The InChIKey is XNRINDGGICYEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7/c1-19(31(3)4)20-5-7-23(8-6-20)32-11-13-33(14-12-32)26-10-9-25-21(17-28)18-34(27(25)30-26)24-15-22(16-24)29-2/h5-10,18,22,24,29H,1,11-16H2,2-4H3.

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

6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 455.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139425771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).