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

C35H31F2N7O3 — CID 59452708

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

N-(2,4-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452708) has the molecular formula C35H31F2N7O3 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-(2,4-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-(2,4-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452708
• Molecular Formula: C35H31F2N7O3
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.25
• IUPAC Name: N-(2,4-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)Nc4ccc(F)cc4F)c3)nc2c1
• InChI: InChI=1S/C35H31F2N7O3/c1-43(2)16-17-47-27-9-5-8-25(20-27)39-35-38-14-12-30(41-35)33-32(42-31-21-26(46-3)13-15-44(31)33)22-6-4-7-23(18-22)34(45)40-29-11-10-24(36)19-28(29)37/h4-15,18-21H,16-17H2,1-3H3,(H,40,45)(H,38,39,41)
• InChIKey: OEQAHCYBQYJMNG-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-(2,4-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-(2,4-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452708) is N-(2,4-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-(2,4-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-(2,4-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)Nc4ccc(F)cc4F)c3)nc2c1.

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

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

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

N-(2,4-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-(2,4-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 59452708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).