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

C26H30ClN7O4 — CID 164945388

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

ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 164945388) has the molecular formula C26H30ClN7O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-cyano-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-[[4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 164945388
• Molecular Formula: C26H30ClN7O4
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.20
• IUPAC Name: ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-cyano-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(NCC3(C#N)CCN(C(=O)OC(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C26H30ClN7O4/c1-5-37-23(35)19-14-34-13-18(17-6-9-29-20(27)12-17)31-21(22(34)32-19)30-16-26(15-28)7-10-33(11-8-26)24(36)38-25(2,3)4/h6,9,12-14H,5,7-8,10-11,16H2,1-4H3,(H,30,31)
• InChIKey: CLCVEASULJPIQW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 134.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[4-cyano-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-[[4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate (CID 164945388) is ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-cyano-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-[[4-cyano-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-[[4-cyano-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(NCC3(C#N)CCN(C(=O)OC(C)(C)C)CC3)c2n1.

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

The InChIKey is CLCVEASULJPIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O4/c1-5-37-23(35)19-14-34-13-18(17-6-9-29-20(27)12-17)31-21(22(34)32-19)30-16-26(15-28)7-10-33(11-8-26)24(36)38-25(2,3)4/h6,9,12-14H,5,7-8,10-11,16H2,1-4H3,(H,30,31).

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

ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 540.02 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 164945388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).