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

C23H26N8O2 — CID 11476360

IUPAC1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1
InChIInChI=1S/C23H26N8O2/c1-2-24-23(32)29-22-27-19-12-17(13-20(21(19)28-22)31-7-3-6-26-31)16-4-5-18(25-14-16)15-30-8-10-33-11-9-30/h3-7,12-14H,2,8-11,15H2,1H3,(H3,24,27,28,29,32)
InChIKeyMVLKGAMSVRVZLA-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.78
Rot. Bonds6

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

1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11476360) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11476360
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1
InChIInChI=1S/C23H26N8O2/c1-2-24-23(32)29-22-27-19-12-17(13-20(21(19)28-22)31-7-3-6-26-31)16-4-5-18(25-14-16)15-30-8-10-33-11-9-30/h3-7,12-14H,2,8-11,15H2,1H3,(H3,24,27,28,29,32)
InChIKeyMVLKGAMSVRVZLA-UHFFFAOYSA-N
XLogP2.78
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11476360) is 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is MVLKGAMSVRVZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-2-24-23(32)29-22-27-19-12-17(13-20(21(19)28-22)31-7-3-6-26-31)16-4-5-18(25-14-16)15-30-8-10-33-11-9-30/h3-7,12-14H,2,8-11,15H2,1H3,(H3,24,27,28,29,32).
What are the key properties of 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 446.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11476360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).