1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H21F3N6O — CID 46878646

About 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46878646) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 46878646
• Molecular Formula: C27H21F3N6O
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.17
• IUPAC Name: 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccccc3)n2)c1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H21F3N6O/c28-27(29,30)20-9-5-11-22(15-20)34-26(37)33-21-10-4-8-19(14-21)23-17-36-13-12-31-25(36)24(35-23)32-16-18-6-2-1-3-7-18/h1-15,17H,16H2,(H,32,35)(H2,33,34,37)
• InChIKey: MYAFDHCCQBIZLC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46878646) is 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccccc3)n2)c1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is MYAFDHCCQBIZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O/c28-27(29,30)20-9-5-11-22(15-20)34-26(37)33-21-10-4-8-19(14-21)23-17-36-13-12-31-25(36)24(35-23)32-16-18-6-2-1-3-7-18/h1-15,17H,16H2,(H,32,35)(H2,33,34,37).

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

1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 502.50 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-(benzylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46878646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).