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

C33H34N6O2 — CID 11541211

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

4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 11541211) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• PubChem CID: 11541211
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: 4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1
• InChI: InChI=1S/C33H34N6O2/c1-33(2,3)25-9-7-23(8-10-25)32(40)36-27-6-4-5-24(21-27)29-22-39-16-15-34-31(39)30(37-29)35-26-11-13-28(14-12-26)38-17-19-41-20-18-38/h4-16,21-22H,17-20H2,1-3H3,(H,35,37)(H,36,40)
• InChIKey: WGJVRTFZEOAXPF-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 11541211) is 4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1.

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

The InChIKey is WGJVRTFZEOAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-33(2,3)25-9-7-23(8-10-25)32(40)36-27-6-4-5-24(21-27)29-22-39-16-15-34-31(39)30(37-29)35-26-11-13-28(14-12-26)38-17-19-41-20-18-38/h4-16,21-22H,17-20H2,1-3H3,(H,35,37)(H,36,40).

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

4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 546.68 g/mol, XLogP of 6.53, 6 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-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 11541211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).