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

C39H38F2N8O5S — CID 59860271

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

N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59860271) has the molecular formula C39H38F2N8O5S and a molecular weight of 768.85 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• PubChem CID: 59860271
• Molecular Formula: C39H38F2N8O5S
• Molecular Weight: 768.85 g/mol
• Exact Mass: 768.27
• IUPAC Name: N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• SMILES: CCOc1cc(N2CCN(S(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C39H38F2N8O5S/c1-5-54-33-23-31(47-17-19-48(20-18-47)55(4,51)52)24(2)21-30(33)44-39-42-15-14-29(43-39)37-35(45-34-11-6-7-16-49(34)37)25-12-13-32(53-3)26(22-25)38(50)46-36-27(40)9-8-10-28(36)41/h6-16,21-23H,5,17-20H2,1-4H3,(H,46,50)(H,42,43,44)
• InChIKey: XSXVTOKBIMMTQI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 143.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.85
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59860271) is N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]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-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is CCOc1cc(N2CCN(S(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

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

The InChIKey is XSXVTOKBIMMTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N8O5S/c1-5-54-33-23-31(47-17-19-48(20-18-47)55(4,51)52)24(2)21-30(33)44-39-42-15-14-29(43-39)37-35(45-34-11-6-7-16-49(34)37)25-12-13-32(53-3)26(22-25)38(50)46-36-27(40)9-8-10-28(36)41/h6-16,21-23H,5,17-20H2,1-4H3,(H,46,50)(H,42,43,44).

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

N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 768.85 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59860271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).