4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

C33H36N6O2 — CID 11562992

About 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 11562992) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• PubChem CID: 11562992
• Molecular Formula: C33H36N6O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.29
• IUPAC Name: 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• SMILES: CN(C)CCOc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cn3ccnc23)cc1
• InChI: InChI=1S/C33H36N6O2/c1-33(2,3)25-11-9-23(10-12-25)32(40)36-27-8-6-7-24(21-27)29-22-39-18-17-34-31(39)30(37-29)35-26-13-15-28(16-14-26)41-20-19-38(4)5/h6-18,21-22H,19-20H2,1-5H3,(H,35,37)(H,36,40)
• InChIKey: XOVIZSOEACXSFS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 11562992) is 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is CN(C)CCOc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cn3ccnc23)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The InChIKey is XOVIZSOEACXSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-33(2,3)25-11-9-23(10-12-25)32(40)36-27-8-6-7-24(21-27)29-22-39-18-17-34-31(39)30(37-29)35-26-13-15-28(16-14-26)41-20-19-38(4)5/h6-18,21-22H,19-20H2,1-5H3,(H,35,37)(H,36,40).

What are the key properties of 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 548.69 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 11562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).