N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C36H32F2N8O4S — CID 59452791

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452791) has the molecular formula C36H32F2N8O4S and a molecular weight of 710.77 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452791
• Molecular Formula: C36H32F2N8O4S
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.22
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C36H32F2N8O4S/c1-50-30-22-25(44-17-19-45(20-18-44)51(2,48)49)12-13-28(30)40-36-39-15-14-29(41-36)34-32(42-31-11-3-4-16-46(31)34)23-7-5-8-24(21-23)35(47)43-33-26(37)9-6-10-27(33)38/h3-16,21-22H,17-20H2,1-2H3,(H,43,47)(H,39,40,41)
• InChIKey: PQSPOGSYZPEFAX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 134.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452791) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

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

The InChIKey is PQSPOGSYZPEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N8O4S/c1-50-30-22-25(44-17-19-45(20-18-44)51(2,48)49)12-13-28(30)40-36-39-15-14-29(41-36)34-32(42-31-11-3-4-16-46(31)34)23-7-5-8-24(21-23)35(47)43-33-26(37)9-6-10-27(33)38/h3-16,21-22H,17-20H2,1-2H3,(H,43,47)(H,39,40,41).

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 710.77 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).