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

C26H27FN8O2 — CID 11684783

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

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 11684783) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
• PubChem CID: 11684783
• Molecular Formula: C26H27FN8O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc2[nH]1
• InChI: InChI=1S/C26H27FN8O2/c1-3-28-26(37)33-25-31-21-14-17(13-18(23(21)32-25)22-19(27)5-4-8-29-22)16-6-7-20(30-15-16)24(36)35-11-9-34(2)10-12-35/h4-8,13-15H,3,9-12H2,1-2H3,(H3,28,31,32,33,37)
• InChIKey: VSLQEZCKRBJCAN-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 11684783) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc2[nH]1.

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

The InChIKey is VSLQEZCKRBJCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-3-28-26(37)33-25-31-21-14-17(13-18(23(21)32-25)22-19(27)5-4-8-29-22)16-6-7-20(30-15-16)24(36)35-11-9-34(2)10-12-35/h4-8,13-15H,3,9-12H2,1-2H3,(H3,28,31,32,33,37).

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

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 502.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 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-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11684783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).