2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide

C31H31FN8O3 — CID 172510422

About 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide

2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide (PubChem CID 172510422) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide
• PubChem CID: 172510422
• Molecular Formula: C31H31FN8O3
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.25
• IUPAC Name: 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncc(NC(=O)CN6CCC(CO)CC6)cc5c4)n3n2)cc1F
• InChI: InChI=1S/C31H31FN8O3/c1-33-30(43)25-4-3-21(13-26(25)32)28-16-36-31-35-15-24(40(31)38-28)11-20-2-5-27-22(10-20)12-23(14-34-27)37-29(42)17-39-8-6-19(18-41)7-9-39/h2-5,10,12-16,19,41H,6-9,11,17-18H2,1H3,(H,33,43)(H,37,42)
• InChIKey: DJAFTSOHIHQAPV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 137.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide (CID 172510422) is 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide.

What is the SMILES notation for 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide?

The canonical SMILES for 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncc(NC(=O)CN6CCC(CO)CC6)cc5c4)n3n2)cc1F.

What is the InChIKey of 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide?

The InChIKey is DJAFTSOHIHQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O3/c1-33-30(43)25-4-3-21(13-26(25)32)28-16-36-31-35-15-24(40(31)38-28)11-20-2-5-27-22(10-20)12-23(14-34-27)37-29(42)17-39-8-6-19(18-41)7-9-39/h2-5,10,12-16,19,41H,6-9,11,17-18H2,1H3,(H,33,43)(H,37,42).

What are the key properties of 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide?

2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide has a molecular weight of 582.64 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 172510422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).