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

C37H34F2N8O — CID 59452564

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452564) has the molecular formula C37H34F2N8O and a molecular weight of 644.73 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452564
• Molecular Formula: C37H34F2N8O
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.28
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: Cc1c(CN2CCN(C)CC2)cccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C37H34F2N8O/c1-24-27(23-46-20-18-45(2)19-21-46)10-6-13-30(24)41-37-40-16-15-31(42-37)35-33(43-32-14-3-4-17-47(32)35)25-8-5-9-26(22-25)36(48)44-34-28(38)11-7-12-29(34)39/h3-17,22H,18-21,23H2,1-2H3,(H,44,48)(H,40,41,42)
• InChIKey: ZDAMHYQVVDUIAD-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452564) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]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-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cc1c(CN2CCN(C)CC2)cccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

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

The InChIKey is ZDAMHYQVVDUIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O/c1-24-27(23-46-20-18-45(2)19-21-46)10-6-13-30(24)41-37-40-16-15-31(42-37)35-33(43-32-14-3-4-17-47(32)35)25-8-5-9-26(22-25)36(48)44-34-28(38)11-7-12-29(34)39/h3-17,22H,18-21,23H2,1-2H3,(H,44,48)(H,40,41,42).

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 644.73 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).