2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide

C26H27ClF2N6O3 — CID 166893118

About 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide

2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide (PubChem CID 166893118) has the molecular formula C26H27ClF2N6O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide
• PubChem CID: 166893118
• Molecular Formula: C26H27ClF2N6O3
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.18
• IUPAC Name: 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCN(C)CCO)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C26H27ClF2N6O3/c1-34(12-13-36)10-3-8-31-26(37)17-5-4-16(14-19(17)27)33-24-25-32-15-20(35(25)11-9-30-24)18-6-7-21(38-2)23(29)22(18)28/h4-7,9,11,14-15,36H,3,8,10,12-13H2,1-2H3,(H,30,33)(H,31,37)
• InChIKey: PNIAQFIXNSNBQX-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide?

The IUPAC name of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide (CID 166893118) is 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide.

What is the SMILES notation for 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide?

The canonical SMILES for 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCN(C)CCO)c(Cl)c4)nccn23)c(F)c1F.

What is the InChIKey of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide?

The InChIKey is PNIAQFIXNSNBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O3/c1-34(12-13-36)10-3-8-31-26(37)17-5-4-16(14-19(17)27)33-24-25-32-15-20(35(25)11-9-30-24)18-6-7-21(38-2)23(29)22(18)28/h4-7,9,11,14-15,36H,3,8,10,12-13H2,1-2H3,(H,30,33)(H,31,37).

What are the key properties of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide?

2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide has a molecular weight of 544.99 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide is sourced from PubChem (CID 166893118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).