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

C40H39F2N7O3 — CID 59452768

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

N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452768) has the molecular formula C40H39F2N7O3 and a molecular weight of 703.79 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• PubChem CID: 59452768
• Molecular Formula: C40H39F2N7O3
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.31
• IUPAC Name: N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
• SMILES: COc1cc(CCCN2CCCCC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C40H39F2N7O3/c1-51-33-17-15-27(25-28(33)39(50)47-37-29(41)11-8-12-30(37)42)36-38(49-23-7-4-13-35(49)46-36)32-18-19-43-40(45-32)44-31-16-14-26(24-34(31)52-2)10-9-22-48-20-5-3-6-21-48/h4,7-8,11-19,23-25H,3,5-6,9-10,20-22H2,1-2H3,(H,47,50)(H,43,44,45)
• InChIKey: FYHZHHDXFRDVFJ-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452768) is N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

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

The canonical SMILES for N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(CCCN2CCCCC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

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

The InChIKey is FYHZHHDXFRDVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O3/c1-51-33-17-15-27(25-28(33)39(50)47-37-29(41)11-8-12-30(37)42)36-38(49-23-7-4-13-35(49)46-36)32-18-19-43-40(45-32)44-31-16-14-26(24-34(31)52-2)10-9-22-48-20-5-3-6-21-48/h4,7-8,11-19,23-25H,3,5-6,9-10,20-22H2,1-2H3,(H,47,50)(H,43,44,45).

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

N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 703.79 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).