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

C25H20BrN7O — CID 46879085

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

1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 46879085) has the molecular formula C25H20BrN7O and a molecular weight of 514.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• PubChem CID: 46879085
• Molecular Formula: C25H20BrN7O
• Molecular Weight: 514.39 g/mol
• Exact Mass: 513.09
• IUPAC Name: 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(Br)cc1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
• InChI: InChI=1S/C25H20BrN7O/c26-19-4-6-20(7-5-19)30-25(34)31-21-3-1-2-18(14-21)22-16-33-13-12-28-24(33)23(32-22)29-15-17-8-10-27-11-9-17/h1-14,16H,15H2,(H,29,32)(H2,30,31,34)
• InChIKey: HCAAXKSCNRTPEB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 96.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The IUPAC name of 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 46879085) is 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

What is the SMILES notation for 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The canonical SMILES for 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is O=C(Nc1ccc(Br)cc1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.

What is the InChIKey of 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The InChIKey is HCAAXKSCNRTPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN7O/c26-19-4-6-20(7-5-19)30-25(34)31-21-3-1-2-18(14-21)22-16-33-13-12-28-24(33)23(32-22)29-15-17-8-10-27-11-9-17/h1-14,16H,15H2,(H,29,32)(H2,30,31,34).

What are the key properties of 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 514.39 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 46879085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).