1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea

C26H29FN8O2 — CID 123551859

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CCCN4CCOCC4)nc3)cc2[nH]1
InChIInChI=1S/C26H29FN8O2/c1-2-28-26(36)34-25-32-21-14-17(13-19(24(21)33-25)23-20(27)5-3-7-29-23)18-15-30-22(31-16-18)6-4-8-35-9-11-37-12-10-35/h3,5,7,13-16H,2,4,6,8-12H2,1H3,(H3,28,32,33,34,36)
InChIKeyWLBBXUJYKPGGLP-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.63
Rot. Bonds8

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 123551859) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
PubChem CID123551859
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CCCN4CCOCC4)nc3)cc2[nH]1
InChIInChI=1S/C26H29FN8O2/c1-2-28-26(36)34-25-32-21-14-17(13-19(24(21)33-25)23-20(27)5-3-7-29-23)18-15-30-22(31-16-18)6-4-8-35-9-11-37-12-10-35/h3,5,7,13-16H,2,4,6,8-12H2,1H3,(H3,28,32,33,34,36)
InChIKeyWLBBXUJYKPGGLP-UHFFFAOYSA-N
XLogP3.63
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Toreforant
CID 23650961
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
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8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
1-ethyl-3-[7-(2-pyridyl)-5-(3-pyridyl)-1H-benzimidazol-2-yl]urea
CID 11428309
1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
CID 11494578
3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11646514
3-ethyl-1-[6-(piperidin-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365983
3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365985
3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 24971307
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
2-(1-{[2-(5-Fluoro-1h-Indol-4-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol
CID 53378051
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-pyridin-3-ylurea
CID 135909514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (CID 123551859) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CCCN4CCOCC4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The InChIKey is WLBBXUJYKPGGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-2-28-26(36)34-25-32-21-14-17(13-19(24(21)33-25)23-20(27)5-3-7-29-23)18-15-30-22(31-16-18)6-4-8-35-9-11-37-12-10-35/h3,5,7,13-16H,2,4,6,8-12H2,1H3,(H3,28,32,33,34,36).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 504.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 123551859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).