tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate

C26H33ClN8O3 — CID 176741514

About tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate (PubChem CID 176741514) has the molecular formula C26H33ClN8O3 and a molecular weight of 541.06 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 176741514
• Molecular Formula: C26H33ClN8O3
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.24
• IUPAC Name: tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate
• SMILES: CC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cn3cc(C)nc3c(Cl)n2)c1N
• InChI: InChI=1S/C26H33ClN8O3/c1-6-29-13-18-19(33-9-11-34(12-10-33)25(37)38-26(3,4)5)8-7-17(21(18)28)24(36)32-20-15-35-14-16(2)30-23(35)22(27)31-20/h7-8,13-15H,6,9-12,28H2,1-5H3,(H,32,36)/b29-13+
• InChIKey: MKLNNXPPTFGOAB-VFLNYLIXSA-N
• XLogP: 4.02
• TPSA: 130.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate (CID 176741514) is tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate is CC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cn3cc(C)nc3c(Cl)n2)c1N.

What is the InChIKey of tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is MKLNNXPPTFGOAB-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H33ClN8O3/c1-6-29-13-18-19(33-9-11-34(12-10-33)25(37)38-26(3,4)5)8-7-17(21(18)28)24(36)32-20-15-35-14-16(2)30-23(35)22(27)31-20/h7-8,13-15H,6,9-12,28H2,1-5H3,(H,32,36)/b29-13+.

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

tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 541.06 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176741514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).