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

C40H39F2N7O2 — CID 59452752

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452752) has the molecular formula C40H39F2N7O2 and a molecular weight of 687.80 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452752
• Molecular Formula: C40H39F2N7O2
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.31
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: CCCN1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OCC)c2)CC1
• InChI: InChI=1S/C40H39F2N7O2/c1-3-20-48-22-17-26(18-23-48)27-14-15-32(34(25-27)51-4-2)44-40-43-19-16-33(45-40)38-36(46-35-13-5-6-21-49(35)38)28-9-7-10-29(24-28)39(50)47-37-30(41)11-8-12-31(37)42/h5-16,19,21,24-26H,3-4,17-18,20,22-23H2,1-2H3,(H,47,50)(H,43,44,45)
• InChIKey: OIEHKLZTMMAROD-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	8.72
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-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452752) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)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-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCCN1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OCC)c2)CC1.

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

The InChIKey is OIEHKLZTMMAROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O2/c1-3-20-48-22-17-26(18-23-48)27-14-15-32(34(25-27)51-4-2)44-40-43-19-16-33(45-40)38-36(46-35-13-5-6-21-49(35)38)28-9-7-10-29(24-28)39(50)47-37-30(41)11-8-12-31(37)42/h5-16,19,21,24-26H,3-4,17-18,20,22-23H2,1-2H3,(H,47,50)(H,43,44,45).

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 687.80 g/mol, XLogP of 8.72, 11 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-ethoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).