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

C39H38F2N8O2 — CID 59452822

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452822) has the molecular formula C39H38F2N8O2 and a molecular weight of 688.78 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-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-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452822
• Molecular Formula: C39H38F2N8O2
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.31
• IUPAC Name: N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: CCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C39H38F2N8O2/c1-4-51-33-24-28(48-21-19-47(20-22-48)25(2)3)14-15-31(33)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-18-49(34)37)26-9-7-10-27(23-26)38(50)46-36-29(40)11-8-12-30(36)41/h5-18,23-25H,4,19-22H2,1-3H3,(H,46,50)(H,42,43,44)
• InChIKey: KTINPNCRSQJINT-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-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-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452822) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-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-ethoxy-4-(4-propan-2-ylpiperazin-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-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

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

The InChIKey is KTINPNCRSQJINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N8O2/c1-4-51-33-24-28(48-21-19-47(20-22-48)25(2)3)14-15-31(33)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-18-49(34)37)26-9-7-10-27(23-26)38(50)46-36-29(40)11-8-12-30(36)41/h5-18,23-25H,4,19-22H2,1-3H3,(H,46,50)(H,42,43,44).

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 688.78 g/mol, XLogP of 7.66, 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-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).