3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

C42H42F2N8O2 — CID 59452832

About 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 59452832) has the molecular formula C42H42F2N8O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
• PubChem CID: 59452832
• Molecular Formula: C42H42F2N8O2
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.34
• IUPAC Name: 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
• SMILES: COc1cc(N2CCC(N3CCCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C42H42F2N8O2/c1-54-36-27-31(51-24-18-30(19-25-51)50-21-5-2-3-6-22-50)15-16-34(36)46-42-45-20-17-35(47-42)40-38(48-37-14-4-7-23-52(37)40)28-10-8-11-29(26-28)41(53)49-39-32(43)12-9-13-33(39)44/h4,7-17,20,23,26-27,30H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47)
• InChIKey: UVBYWESJQMJCNU-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 59452832) is 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

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

The canonical SMILES for 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is COc1cc(N2CCC(N3CCCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

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

The InChIKey is UVBYWESJQMJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N8O2/c1-54-36-27-31(51-24-18-30(19-25-51)50-21-5-2-3-6-22-50)15-16-34(36)46-42-45-20-17-35(47-42)40-38(48-37-14-4-7-23-52(37)40)28-10-8-11-29(26-28)41(53)49-39-32(43)12-9-13-33(39)44/h4,7-17,20,23,26-27,30H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47).

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

3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 728.85 g/mol, XLogP of 8.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 59452832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).