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

C25H27FN8O — CID 11569096

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCNCC4)nc3)cc2[nH]1
InChIInChI=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)
InChIKeyGHHGKKMKOMNDBQ-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.37
Rot. Bonds6

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 Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID11569096
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCNCC4)nc3)cc2[nH]1
InChIInChI=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)
InChIKeyGHHGKKMKOMNDBQ-UHFFFAOYSA-N
XLogP3.37
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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).