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

C36H33F2N7O3 — CID 59452673

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

N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59452673) has the molecular formula C36H33F2N7O3 and a molecular weight of 649.70 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[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-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• PubChem CID: 59452673
• Molecular Formula: C36H33F2N7O3
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.26
• IUPAC Name: N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
• SMILES: COc1ccc(-c2nc3cc(C)ccn3c2-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)cc1C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C36H33F2N7O3/c1-22-14-16-45-31(19-22)42-32(23-11-12-30(47-4)26(20-23)35(46)43-33-27(37)9-6-10-28(33)38)34(45)29-13-15-39-36(41-29)40-24-7-5-8-25(21-24)48-18-17-44(2)3/h5-16,19-21H,17-18H2,1-4H3,(H,43,46)(H,39,40,41)
• InChIKey: NXMXMEFBPNRJRR-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylimidazo[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-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59452673) is N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[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-methylimidazo[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-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is COc1ccc(-c2nc3cc(C)ccn3c2-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)cc1C(=O)Nc1c(F)cccc1F.

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

The InChIKey is NXMXMEFBPNRJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N7O3/c1-22-14-16-45-31(19-22)42-32(23-11-12-30(47-4)26(20-23)35(46)43-33-27(37)9-6-10-28(33)38)34(45)29-13-15-39-36(41-29)40-24-7-5-8-25(21-24)48-18-17-44(2)3/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-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?

N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 649.70 g/mol, XLogP of 6.99, 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)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59452673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).