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

C38H36F2N8O2 — CID 59452681

About N-(2,6-difluorophenyl)-3-[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)-3-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452681) has the molecular formula C38H36F2N8O2 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[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)-3-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452681
• Molecular Formula: C38H36F2N8O2
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.29
• IUPAC Name: N-(2,6-difluorophenyl)-3-[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(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OC)c2)CC1
• InChI: InChI=1S/C38H36F2N8O2/c1-3-17-46-19-21-47(22-20-46)27-13-14-30(32(24-27)50-2)42-38-41-16-15-31(43-38)36-34(44-33-12-4-5-18-48(33)36)25-8-6-9-26(23-25)37(49)45-35-28(39)10-7-11-29(35)40/h4-16,18,23-24H,3,17,19-22H2,1-2H3,(H,45,49)(H,41,42,43)
• InChIKey: LWNYZEYOSPILOO-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	7.27
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-[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)-3-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452681) is N-(2,6-difluorophenyl)-3-[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)-3-[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)-3-[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(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OC)c2)CC1.

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

The InChIKey is LWNYZEYOSPILOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N8O2/c1-3-17-46-19-21-47(22-20-46)27-13-14-30(32(24-27)50-2)42-38-41-16-15-31(43-38)36-34(44-33-12-4-5-18-48(33)36)25-8-6-9-26(23-25)37(49)45-35-28(39)10-7-11-29(35)40/h4-16,18,23-24H,3,17,19-22H2,1-2H3,(H,45,49)(H,41,42,43).

What are the key properties of N-(2,6-difluorophenyl)-3-[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)-3-[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 674.76 g/mol, XLogP of 7.27, 10 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-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).