N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

C36H33F2N7O4 — CID 59452576

About N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59452576) has the molecular formula C36H33F2N7O4 and a molecular weight of 665.70 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• PubChem CID: 59452576
• Molecular Formula: C36H33F2N7O4
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.26
• IUPAC Name: N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• SMILES: COc1ccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc2c1
• InChI: InChI=1S/C36H33F2N7O4/c1-44(2)17-18-49-25-8-5-7-23(20-25)40-36-39-15-13-29(41-36)34-32(42-31-21-24(47-3)14-16-45(31)34)22-11-12-30(48-4)26(19-22)35(46)43-33-27(37)9-6-10-28(33)38/h5-16,19-21H,17-18H2,1-4H3,(H,43,46)(H,39,40,41)
• InChIKey: JHAJPTOYCXHOLN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59452576) is N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is COc1ccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc2c1.

What is the InChIKey of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

The InChIKey is JHAJPTOYCXHOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N7O4/c1-44(2)17-18-49-25-8-5-7-23(20-25)40-36-39-15-13-29(41-36)34-32(42-31-21-24(47-3)14-16-45(31)34)22-11-12-30(48-4)26(19-22)35(46)43-33-27(37)9-6-10-28(33)38/h5-16,19-21H,17-18H2,1-4H3,(H,43,46)(H,39,40,41).

What are the key properties of N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 665.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59452576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).