2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile

C29H27Cl2N7O — CID 134499870

About 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134499870) has the molecular formula C29H27Cl2N7O and a molecular weight of 560.49 g/mol. Its IUPAC name is 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 134499870
• Molecular Formula: C29H27Cl2N7O
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
• SMILES: N#Cc1ccccc1N1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4C#N)CC3)c(Cl)cc2Cl)CC1
• InChI: InChI=1S/C29H27Cl2N7O/c30-23-17-24(31)28(29(39)38-15-13-37(14-16-38)27-8-4-2-6-22(27)19-33)34-25(23)20-35-9-11-36(12-10-35)26-7-3-1-5-21(26)18-32/h1-8,17H,9-16,20H2
• InChIKey: KYTGFFOWFXQSDB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 90.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile (CID 134499870) is 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4C#N)CC3)c(Cl)cc2Cl)CC1.

What is the InChIKey of 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is KYTGFFOWFXQSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N7O/c30-23-17-24(31)28(29(39)38-15-13-37(14-16-38)27-8-4-2-6-22(27)19-33)34-25(23)20-35-9-11-36(12-10-35)26-7-3-1-5-21(26)18-32/h1-8,17H,9-16,20H2.

What are the key properties of 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 560.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).