4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide

C37H40F2N8O4 — CID 154943274

About 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide

4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide (PubChem CID 154943274) has the molecular formula C37H40F2N8O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide
• PubChem CID: 154943274
• Molecular Formula: C37H40F2N8O4
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.31
• IUPAC Name: 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCCCC(=O)N1CCN[C@H](CO)C1
• InChI: InChI=1S/C37H40F2N8O4/c1-2-24-20-25(10-11-27(24)37(50)43-15-6-3-4-9-32(49)46-18-16-40-26(22-46)23-48)45-35-36-44-21-29(47(36)19-17-42-35)28-12-13-30(34(39)33(28)38)51-31-8-5-7-14-41-31/h5,7-8,10-14,17,19-21,26,40,48H,2-4,6,9,15-16,18,22-23H2,1H3,(H,42,45)(H,43,50)/t26-/m0/s1
• InChIKey: DGPZSOYOBKUWBP-SANMLTNESA-N
• XLogP: 5.25
• TPSA: 146.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide?

The IUPAC name of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide (CID 154943274) is 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide.

What is the SMILES notation for 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide?

The canonical SMILES for 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCCCC(=O)N1CCN[C@H](CO)C1.

What is the InChIKey of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide?

The InChIKey is DGPZSOYOBKUWBP-SANMLTNESA-N. The full InChI is InChI=1S/C37H40F2N8O4/c1-2-24-20-25(10-11-27(24)37(50)43-15-6-3-4-9-32(49)46-18-16-40-26(22-46)23-48)45-35-36-44-21-29(47(36)19-17-42-35)28-12-13-30(34(39)33(28)38)51-31-8-5-7-14-41-31/h5,7-8,10-14,17,19-21,26,40,48H,2-4,6,9,15-16,18,22-23H2,1H3,(H,42,45)(H,43,50)/t26-/m0/s1.

What are the key properties of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide?

4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide has a molecular weight of 698.78 g/mol, XLogP of 5.25, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-6-oxohexyl]benzamide is sourced from PubChem (CID 154943274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).