[3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate

C31H30F2N8O4 — CID 166579790

About [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate

[3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate (PubChem CID 166579790) has the molecular formula C31H30F2N8O4 and a molecular weight of 616.63 g/mol. Its IUPAC name is [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate.

Molecular Properties

• Compound Name: [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate
• PubChem CID: 166579790
• Molecular Formula: C31H30F2N8O4
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.24
• IUPAC Name: [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate
• SMILES: CCc1c(C(=O)NCCCCCN)ccc(Nc2nccn3c(-c4ccc(Oc5ncccn5)c(F)c4F)cnc23)c1OC=O
• InChI: InChI=1S/C31H30F2N8O4/c1-2-19-20(30(43)36-12-5-3-4-11-34)7-9-22(27(19)44-18-42)40-28-29-39-17-23(41(29)16-15-35-28)21-8-10-24(26(33)25(21)32)45-31-37-13-6-14-38-31/h6-10,13-18H,2-5,11-12,34H2,1H3,(H,35,40)(H,36,43)
• InChIKey: DQCXJZHZNZENIO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 158.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

The IUPAC name of [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate (CID 166579790) is [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate.

What is the SMILES notation for [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

The canonical SMILES for [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate is CCc1c(C(=O)NCCCCCN)ccc(Nc2nccn3c(-c4ccc(Oc5ncccn5)c(F)c4F)cnc23)c1OC=O.

What is the InChIKey of [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

The InChIKey is DQCXJZHZNZENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O4/c1-2-19-20(30(43)36-12-5-3-4-11-34)7-9-22(27(19)44-18-42)40-28-29-39-17-23(41(29)16-15-35-28)21-8-10-24(26(33)25(21)32)45-31-37-13-6-14-38-31/h6-10,13-18H,2-5,11-12,34H2,1H3,(H,35,40)(H,36,43).

What are the key properties of [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate?

[3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate has a molecular weight of 616.63 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-aminopentylcarbamoyl)-6-[[3-(2,3-difluoro-4-pyrimidin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl] formate is sourced from PubChem (CID 166579790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).