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

C24H28N8O — CID 11236132

IUPAC1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCCC4)nc3)cc2[nH]1
InChIInChI=1S/C24H28N8O/c1-2-25-24(33)30-23-28-20-13-18(14-21(22(20)29-23)32-12-6-9-27-32)17-7-8-19(26-15-17)16-31-10-4-3-5-11-31/h6-9,12-15H,2-5,10-11,16H2,1H3,(H3,25,28,29,30,33)
InChIKeyIRWAJRISHIVYTA-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.94
Rot. Bonds6

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

1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11236132) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11236132
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCCC4)nc3)cc2[nH]1
InChIInChI=1S/C24H28N8O/c1-2-25-24(33)30-23-28-20-13-18(14-21(22(20)29-23)32-12-6-9-27-32)17-7-8-19(26-15-17)16-31-10-4-3-5-11-31/h6-9,12-15H,2-5,10-11,16H2,1H3,(H3,25,28,29,30,33)
InChIKeyIRWAJRISHIVYTA-UHFFFAOYSA-N
XLogP3.94
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11236132) is 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCCC4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is IRWAJRISHIVYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-2-25-24(33)30-23-28-20-13-18(14-21(22(20)29-23)32-12-6-9-27-32)17-7-8-19(26-15-17)16-31-10-4-3-5-11-31/h6-9,12-15H,2-5,10-11,16H2,1H3,(H3,25,28,29,30,33).
What are the key properties of 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 444.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11236132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).