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

C35H31F2N7O3 — CID 59452745

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

N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452745) has the molecular formula C35H31F2N7O3 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452745
• Molecular Formula: C35H31F2N7O3
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.25
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1ccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc2c1
• InChI: InChI=1S/C35H31F2N7O3/c1-43(2)17-18-47-26-10-5-9-24(20-26)39-35-38-15-13-29(40-35)33-31(41-30-21-25(46-3)14-16-44(30)33)22-7-4-8-23(19-22)34(45)42-32-27(36)11-6-12-28(32)37/h4-16,19-21H,17-18H2,1-3H3,(H,42,45)(H,38,39,40)
• InChIKey: BHRZOJWIWBVDFL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452745) is N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide.

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

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide is COc1ccn2c(-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc2c1.

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

The InChIKey is BHRZOJWIWBVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O3/c1-43(2)17-18-47-26-10-5-9-24(20-26)39-35-38-15-13-29(40-35)33-31(41-30-21-25(46-3)14-16-44(30)33)22-7-4-8-23(19-22)34(45)42-32-27(36)11-6-12-28(32)37/h4-16,19-21H,17-18H2,1-3H3,(H,42,45)(H,38,39,40).

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

N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 635.68 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).