1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea

C29H37N7O2 — CID 137375423

IUPAC1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OCCC5CCCCCN5)ccc43)cc2)n[nH]1
InChIInChI=1S/C29H37N7O2/c1-29(2,3)26-18-27(35-34-26)33-28(37)32-21-8-10-22(11-9-21)36-19-31-24-17-23(12-13-25(24)36)38-16-14-20-7-5-4-6-15-30-20/h8-13,17-20,30H,4-7,14-16H2,1-3H3,(H3,32,33,34,35,37)
InChIKeyFZBJXTJMUCSEPR-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.99
Rot. Bonds7

About 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea

1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea (PubChem CID 137375423) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea
PubChem CID137375423
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Name1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OCCC5CCCCCN5)ccc43)cc2)n[nH]1
InChIInChI=1S/C29H37N7O2/c1-29(2,3)26-18-27(35-34-26)33-28(37)32-21-8-10-22(11-9-21)36-19-31-24-17-23(12-13-25(24)36)38-16-14-20-7-5-4-6-15-30-20/h8-13,17-20,30H,4-7,14-16H2,1-3H3,(H3,32,33,34,35,37)
InChIKeyFZBJXTJMUCSEPR-UHFFFAOYSA-N
XLogP5.99
TPSA108.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
CID 175590345
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea
CID 162680618
[3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate
CID 175590344
[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175713013
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea
CID 155172666
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)urea
CID 104620496
1-(4-methoxyphenyl)-3-(2-piperidin-2-ylethyl)urea
CID 24703297
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
CID 130424469
phenyl N-[4-[5-(2-methoxyethoxy)benzimidazol-1-yl]phenyl]carbamate
CID 130424447

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea (CID 137375423) is 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OCCC5CCCCCN5)ccc43)cc2)n[nH]1.
What is the InChIKey of 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea?
The InChIKey is FZBJXTJMUCSEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-29(2,3)26-18-27(35-34-26)33-28(37)32-21-8-10-22(11-9-21)36-19-31-24-17-23(12-13-25(24)36)38-16-14-20-7-5-4-6-15-30-20/h8-13,17-20,30H,4-7,14-16H2,1-3H3,(H3,32,33,34,35,37).
What are the key properties of 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea?
1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea has a molecular weight of 515.66 g/mol, XLogP of 5.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 137375423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).