4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile

C31H38N8O — CID 123923899

About 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile

4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile (PubChem CID 123923899) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile
• PubChem CID: 123923899
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile
• SMILES: CC1C=CC(C#N)C(C)(N2CCN(C(=O)CNc3c(-c4ccc(N5CCCC5)cc4)nc4cnccn34)CC2)C1
• InChI: InChI=1S/C31H38N8O/c1-23-5-8-25(20-32)31(2,19-23)38-17-15-37(16-18-38)28(40)22-34-30-29(35-27-21-33-11-14-39(27)30)24-6-9-26(10-7-24)36-12-3-4-13-36/h5-11,14,21,23,25,34H,3-4,12-13,15-19,22H2,1-2H3
• InChIKey: KXCVPFWAMAUAFO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile?

The IUPAC name of 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile (CID 123923899) is 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile.

What is the SMILES notation for 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile?

The canonical SMILES for 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile is CC1C=CC(C#N)C(C)(N2CCN(C(=O)CNc3c(-c4ccc(N5CCCC5)cc4)nc4cnccn34)CC2)C1.

What is the InChIKey of 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile?

The InChIKey is KXCVPFWAMAUAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-23-5-8-25(20-32)31(2,19-23)38-17-15-37(16-18-38)28(40)22-34-30-29(35-27-21-33-11-14-39(27)30)24-6-9-26(10-7-24)36-12-3-4-13-36/h5-11,14,21,23,25,34H,3-4,12-13,15-19,22H2,1-2H3.

What are the key properties of 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile?

4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 538.70 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-6-[4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]acetyl]piperazin-1-yl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 123923899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).