1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea

C25H27FN8O — CID 11569096

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 11569096) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
• PubChem CID: 11569096
• Molecular Formula: C25H27FN8O
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.23
• IUPAC Name: 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCNCC4)nc3)cc2[nH]1
• InChI: InChI=1S/C25H27FN8O/c1-2-28-25(35)33-24-31-21-13-17(12-19(23(21)32-24)22-20(26)4-3-7-29-22)16-5-6-18(30-14-16)15-34-10-8-27-9-11-34/h3-7,12-14,27H,2,8-11,15H2,1H3,(H3,28,31,32,33,35)
• InChIKey: GHHGKKMKOMNDBQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 11569096) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCNCC4)nc3)cc2[nH]1.

What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea?

The InChIKey is GHHGKKMKOMNDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-2-28-25(35)33-24-31-21-13-17(12-19(23(21)32-24)22-20(26)4-3-7-29-22)16-5-6-18(30-14-16)15-34-10-8-27-9-11-34/h3-7,12-14,27H,2,8-11,15H2,1H3,(H3,28,31,32,33,35).

What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea?

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 474.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11569096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).