tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid

C27H38ClN5O5 — CID 142507770

About tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid

tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid (PubChem CID 142507770) has the molecular formula C27H38ClN5O5 and a molecular weight of 548.08 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid
• PubChem CID: 142507770
• Molecular Formula: C27H38ClN5O5
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.26
• IUPAC Name: tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid
• SMILES: CC.CCc1cn2c(-c3ccc(OC)cc3Cl)cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2n1.O=CO
• InChI: InChI=1S/C24H30ClN5O3.C2H6.CH2O2/c1-6-16-15-30-20(18-8-7-17(32-5)13-19(18)25)14-26-21(22(30)27-16)28-9-11-29(12-10-28)23(31)33-24(2,3)4;1-2;2-1-3/h7-8,13-15H,6,9-12H2,1-5H3;1-2H3;1H,(H,2,3)
• InChIKey: TWQXXPODSIRACT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid?

The IUPAC name of tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid (CID 142507770) is tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid.

What is the SMILES notation for tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid?

The canonical SMILES for tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid is CC.CCc1cn2c(-c3ccc(OC)cc3Cl)cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2n1.O=CO.

What is the InChIKey of tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid?

The InChIKey is TWQXXPODSIRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3.C2H6.CH2O2/c1-6-16-15-30-20(18-8-7-17(32-5)13-19(18)25)14-26-21(22(30)27-16)28-9-11-29(12-10-28)23(31)33-24(2,3)4;1-2;2-1-3/h7-8,13-15H,6,9-12H2,1-5H3;1-2H3;1H,(H,2,3).

What are the key properties of tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid?

tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid has a molecular weight of 548.08 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(2-chloro-4-methoxyphenyl)-2-ethylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethane;formic acid is sourced from PubChem (CID 142507770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).