1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C24H30N8O2 — CID 11328710

IUPAC1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCN(CC)CC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C24H30N8O2/c1-4-25-24(34)29-23-27-19-14-18(15-20(22(19)28-23)32-10-7-9-26-32)17-8-11-31(21(33)16-17)13-12-30(5-2)6-3/h7-11,14-16H,4-6,12-13H2,1-3H3,(H3,25,27,28,29,34)
InChIKeyASYPIRZIBCAUAT-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.06
Rot. Bonds9

About 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11328710) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11328710
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCN(CC)CC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C24H30N8O2/c1-4-25-24(34)29-23-27-19-14-18(15-20(22(19)28-23)32-10-7-9-26-32)17-8-11-31(21(33)16-17)13-12-30(5-2)6-3/h7-11,14-16H,4-6,12-13H2,1-3H3,(H3,25,27,28,29,34)
InChIKeyASYPIRZIBCAUAT-UHFFFAOYSA-N
XLogP3.06
TPSA112.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 11328710) is 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCN(CC)CC)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is ASYPIRZIBCAUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-4-25-24(34)29-23-27-19-14-18(15-20(22(19)28-23)32-10-7-9-26-32)17-8-11-31(21(33)16-17)13-12-30(5-2)6-3/h7-11,14-16H,4-6,12-13H2,1-3H3,(H3,25,27,28,29,34).
What are the key properties of 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 462.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[2-(diethylamino)ethyl]-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11328710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).