ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate

C25H31ClN6O4 — CID 164945384

About ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate

ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 164945384) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 164945384
• Molecular Formula: C25H31ClN6O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cn2cc(-c3ccnc(Cl)c3)nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C25H31ClN6O4/c1-5-35-23(33)19-15-32-14-18(17-6-9-27-20(26)12-17)29-21(22(32)30-19)28-13-16-7-10-31(11-8-16)24(34)36-25(2,3)4/h6,9,12,14-16H,5,7-8,10-11,13H2,1-4H3,(H,28,29)
• InChIKey: LLVDXPIKBXLAPH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate (CID 164945384) is ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate is CCOC(=O)c1cn2cc(-c3ccnc(Cl)c3)nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)c2n1.

What is the InChIKey of ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is LLVDXPIKBXLAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-5-35-23(33)19-15-32-14-18(17-6-9-27-20(26)12-17)29-21(22(32)30-19)28-13-16-7-10-31(11-8-16)24(34)36-25(2,3)4/h6,9,12,14-16H,5,7-8,10-11,13H2,1-4H3,(H,28,29).

What are the key properties of ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 515.01 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-chloro-4-pyridinyl)-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 164945384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).