1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C24H28N8O3 — CID 11454363

IUPAC1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCN4CCOCC4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C24H28N8O3/c1-2-25-24(34)29-23-27-19-14-18(15-20(22(19)28-23)32-6-3-5-26-32)17-4-7-31(21(33)16-17)9-8-30-10-12-35-13-11-30/h3-7,14-16H,2,8-13H2,1H3,(H3,25,27,28,29,34)
InChIKeyJCOAQDADVODJLZ-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.05
Rot. Bonds7

About 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11454363) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11454363
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCN4CCOCC4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C24H28N8O3/c1-2-25-24(34)29-23-27-19-14-18(15-20(22(19)28-23)32-6-3-5-26-32)17-4-7-31(21(33)16-17)9-8-30-10-12-35-13-11-30/h3-7,14-16H,2,8-13H2,1H3,(H3,25,27,28,29,34)
InChIKeyJCOAQDADVODJLZ-UHFFFAOYSA-N
XLogP2.05
TPSA122.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11454363) is 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCN4CCOCC4)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is JCOAQDADVODJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-2-25-24(34)29-23-27-19-14-18(15-20(22(19)28-23)32-6-3-5-26-32)17-4-7-31(21(33)16-17)9-8-30-10-12-35-13-11-30/h3-7,14-16H,2,8-13H2,1H3,(H3,25,27,28,29,34).
What are the key properties of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 476.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11454363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).