N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C40H40F2N8O3 — CID 59452957

About N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452957) has the molecular formula C40H40F2N8O3 and a molecular weight of 718.81 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452957
• Molecular Formula: C40H40F2N8O3
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.32
• IUPAC Name: N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: CCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccc(OCC)c(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OC)c2)CC1
• InChI: InChI=1S/C40H40F2N8O3/c1-4-18-48-20-22-49(23-21-48)27-13-14-31(34(25-27)52-3)44-40-43-17-16-32(45-40)38-36(46-35-11-6-7-19-50(35)38)26-12-15-33(53-5-2)28(24-26)39(51)47-37-29(41)9-8-10-30(37)42/h6-17,19,24-25H,4-5,18,20-23H2,1-3H3,(H,47,51)(H,43,44,45)
• InChIKey: LLODSCCCWLRJMJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452957) is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The canonical SMILES for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccc(OCC)c(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OC)c2)CC1.

What is the InChIKey of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

The InChIKey is LLODSCCCWLRJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N8O3/c1-4-18-48-20-22-49(23-21-48)27-13-14-31(34(25-27)52-3)44-40-43-17-16-32(45-40)38-36(46-35-11-6-7-19-50(35)38)26-12-15-33(53-5-2)28(24-26)39(51)47-37-29(41)9-8-10-30(37)42/h6-17,19,24-25H,4-5,18,20-23H2,1-3H3,(H,47,51)(H,43,44,45).

What are the key properties of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 718.81 g/mol, XLogP of 7.67, 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)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).