2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile

C27H28ClN7O — CID 142174594

About 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile

2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile (PubChem CID 142174594) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile
• PubChem CID: 142174594
• Molecular Formula: C27H28ClN7O
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile
• SMILES: Cc1cc(N2CCN(CC#N)CC2)cc2[nH]c(-c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C27H28ClN7O/c1-18-15-21(35-13-11-34(10-7-29)12-14-35)17-23-25(18)33-26(32-23)24-22(6-9-31-27(24)36)30-8-5-19-3-2-4-20(28)16-19/h2-4,6,9,15-17H,5,8,10-14H2,1H3,(H,32,33)(H2,30,31,36)
• InChIKey: XWNBIWZWYZJUGN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 103.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile (CID 142174594) is 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile is Cc1cc(N2CCN(CC#N)CC2)cc2[nH]c(-c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?

The InChIKey is XWNBIWZWYZJUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-18-15-21(35-13-11-34(10-7-29)12-14-35)17-23-25(18)33-26(32-23)24-22(6-9-31-27(24)36)30-8-5-19-3-2-4-20(28)16-19/h2-4,6,9,15-17H,5,8,10-14H2,1H3,(H,32,33)(H2,30,31,36).

What are the key properties of 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?

2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile has a molecular weight of 502.02 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 142174594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).