tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C27H35ClFN7O4 — CID 164945309

About tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 164945309) has the molecular formula C27H35ClFN7O4 and a molecular weight of 576.07 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 164945309
• Molecular Formula: C27H35ClFN7O4
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.24
• IUPAC Name: tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: COCCNC(=O)c1nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn2c1C
• InChI: InChI=1S/C27H35ClFN7O4/c1-17-21(24(37)31-10-13-39-5)34-23-22(33-19(15-36(17)23)18-6-9-30-20(28)14-18)32-16-27(29)7-11-35(12-8-27)25(38)40-26(2,3)4/h6,9,14-15H,7-8,10-13,16H2,1-5H3,(H,31,37)(H,32,33)
• InChIKey: IQQCYMLRXDUCOJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 164945309) is tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is COCCNC(=O)c1nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn2c1C.

What is the InChIKey of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is IQQCYMLRXDUCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN7O4/c1-17-21(24(37)31-10-13-39-5)34-23-22(33-19(15-36(17)23)18-6-9-30-20(28)14-18)32-16-27(29)7-11-35(12-8-27)25(38)40-26(2,3)4/h6,9,14-15H,7-8,10-13,16H2,1-5H3,(H,31,37)(H,32,33).

What are the key properties of tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 576.07 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[6-(2-chloro-4-pyridinyl)-2-(2-methoxyethylcarbamoyl)-3-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164945309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).