N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

C39H38F2N8O2 — CID 71165217

About N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 71165217) has the molecular formula C39H38F2N8O2 and a molecular weight of 688.78 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• PubChem CID: 71165217
• Molecular Formula: C39H38F2N8O2
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.31
• IUPAC Name: N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• SMILES: CCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5ccc(OC)c(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c2C)CC1
• InChI: InChI=1S/C39H38F2N8O2/c1-4-47-19-21-48(22-20-47)24-27-9-7-12-31(25(27)2)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-18-49(34)37)26-14-15-33(51-3)28(23-26)38(50)46-36-29(40)10-8-11-30(36)41/h5-18,23H,4,19-22,24H2,1-3H3,(H,46,50)(H,42,43,44)
• InChIKey: LYSJFAYXZXXKNT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 71165217) is N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is CCN1CCN(Cc2cccc(Nc3nccc(-c4c(-c5ccc(OC)c(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c2C)CC1.

What is the InChIKey of N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The InChIKey is LYSJFAYXZXXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N8O2/c1-4-47-19-21-48(22-20-47)24-27-9-7-12-31(25(27)2)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-18-49(34)37)26-14-15-33(51-3)28(23-26)38(50)46-36-29(40)10-8-11-30(36)41/h5-18,23H,4,19-22,24H2,1-3H3,(H,46,50)(H,42,43,44).

What are the key properties of N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 688.78 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 71165217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).