2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide

C31H32FN7O2 — CID 58824438

About 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide

2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide (PubChem CID 58824438) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
• PubChem CID: 58824438
• Molecular Formula: C31H32FN7O2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.26
• IUPAC Name: 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
• SMILES: COc1cccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)CC(=O)N(C)C)ccn34)n2)c1
• InChI: InChI=1S/C31H32FN7O2/c1-37(2)28(40)20-38(3)19-22-13-15-39-27(17-22)36-29(23-8-10-24(32)11-9-23)30(39)26-12-14-33-31(35-26)34-18-21-6-5-7-25(16-21)41-4/h5-17H,18-20H2,1-4H3,(H,33,34,35)
• InChIKey: LTNWSPVLSJEQCB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide (CID 58824438) is 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide is COc1cccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)CC(=O)N(C)C)ccn34)n2)c1.

What is the InChIKey of 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

The InChIKey is LTNWSPVLSJEQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-37(2)28(40)20-38(3)19-22-13-15-39-27(17-22)36-29(23-8-10-24(32)11-9-23)30(39)26-12-14-33-31(35-26)34-18-21-6-5-7-25(16-21)41-4/h5-17H,18-20H2,1-4H3,(H,33,34,35).

What are the key properties of 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 553.64 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 58824438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).