1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C26H22BrN7O2 — CID 46186825

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C26H22BrN7O2/c1-36-23-6-5-19(27)14-21(23)33-26(35)31-20-4-2-3-18(13-20)22-16-34-12-11-29-25(34)24(32-22)30-15-17-7-9-28-10-8-17/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35)
InChIKeyOHZQTNDZRUYHEH-UHFFFAOYSA-N
MW544.41 g/mol
LogP5.82
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 46186825) has the molecular formula C26H22BrN7O2 and a molecular weight of 544.41 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID46186825
Molecular FormulaC26H22BrN7O2
Molecular Weight544.41 g/mol
Exact Mass543.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C26H22BrN7O2/c1-36-23-6-5-19(27)14-21(23)33-26(35)31-20-4-2-3-18(13-20)22-16-34-12-11-29-25(34)24(32-22)30-15-17-7-9-28-10-8-17/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35)
InChIKeyOHZQTNDZRUYHEH-UHFFFAOYSA-N
XLogP5.82
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ji-101
CID 11691242
1-[4-[4-[(5-Bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56680334
6-Bromo-2-[4-(2-methoxyphenyl)piperazin-1-ylmethyl]imidazo[1,2-a]pyridine
CID 11574902
8-Bromo-2-[4-(2-methoxyphenyl)piperazin-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 11661609
2-[4-(2-Methoxyphenyl)piperazin-1-ylmethyl]-6-methyl-8-phenylimidazo[1,2-a]pyridine
CID 11697270
4-Bromo-6-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-ethyl}-1H-benzimidazole
CID 25105246
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]phenyl)-imidazo[1,2-a]pyridine
CID 10551197
1-(5-Chloro-2-phenoxyphenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11497780
1-(5-Chloro-2-methoxyphenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11584176
1-(2-Methoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11591872
1-(2,4-Dimethoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11606531
2-(4-Bromo-phenyl)-1-(4-methoxy-benzyl)-1H-imidazo[1,2-a]pyridin-4-ylium
CID 12005561

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 46186825) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is COc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is OHZQTNDZRUYHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN7O2/c1-36-23-6-5-19(27)14-21(23)33-26(35)31-20-4-2-3-18(13-20)22-16-34-12-11-29-25(34)24(32-22)30-15-17-7-9-28-10-8-17/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 544.41 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 46186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).