4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

C37H40N6O3 — CID 11606928

About 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 11606928) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• PubChem CID: 11606928
• Molecular Formula: C37H40N6O3
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.32
• IUPAC Name: 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• SMILES: Cc1ccc(-c2cn3ccnc3c(Nc3ccc(C(C)C(=O)N4CCOCC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H40N6O3/c1-24-6-7-28(22-31(24)41-35(44)27-8-12-29(13-9-27)37(3,4)5)32-23-43-17-16-38-34(43)33(40-32)39-30-14-10-26(11-15-30)25(2)36(45)42-18-20-46-21-19-42/h6-17,22-23,25H,18-21H2,1-5H3,(H,39,40)(H,41,44)
• InChIKey: VCWMWTJVHIQRNM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 11606928) is 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is Cc1ccc(-c2cn3ccnc3c(Nc3ccc(C(C)C(=O)N4CCOCC4)cc3)n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The InChIKey is VCWMWTJVHIQRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-24-6-7-28(22-31(24)41-35(44)27-8-12-29(13-9-27)37(3,4)5)32-23-43-17-16-38-34(43)33(40-32)39-30-14-10-26(11-15-30)25(2)36(45)42-18-20-46-21-19-42/h6-17,22-23,25H,18-21H2,1-5H3,(H,39,40)(H,41,44).

What are the key properties of 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 616.77 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 11606928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).