tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate

C39H44N6O3 — CID 58351712

About tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58351712) has the molecular formula C39H44N6O3 and a molecular weight of 644.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 58351712
• Molecular Formula: C39H44N6O3
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.35
• IUPAC Name: tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(-c4cccc(CC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
• InChI: InChI=1S/C39H44N6O3/c1-38(2,3)30-12-10-28(11-13-30)34(46)25-27-8-7-9-29(24-27)33-26-45-19-18-40-36(45)35(42-33)41-31-14-16-32(17-15-31)43-20-22-44(23-21-43)37(47)48-39(4,5)6/h7-19,24,26H,20-23,25H2,1-6H3,(H,41,42)
• InChIKey: ZLLKKDLUYPEHJG-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate (CID 58351712) is tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(-c4cccc(CC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is ZLLKKDLUYPEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O3/c1-38(2,3)30-12-10-28(11-13-30)34(46)25-27-8-7-9-29(24-27)33-26-45-19-18-40-36(45)35(42-33)41-31-14-16-32(17-15-31)43-20-22-44(23-21-43)37(47)48-39(4,5)6/h7-19,24,26H,20-23,25H2,1-6H3,(H,41,42).

What are the key properties of tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 644.82 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58351712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).