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

C31H32FN7O — CID 58824602

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

2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide (PubChem CID 58824602) has the molecular formula C31H32FN7O and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
• PubChem CID: 58824602
• Molecular Formula: C31H32FN7O
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
• SMILES: C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CC(=O)N(C)C)ccn23)n1)c1ccccc1
• InChI: InChI=1S/C31H32FN7O/c1-21(23-8-6-5-7-9-23)34-31-33-16-14-26(35-31)30-29(24-10-12-25(32)13-11-24)36-27-18-22(15-17-39(27)30)19-38(4)20-28(40)37(2)3/h5-18,21H,19-20H2,1-4H3,(H,33,34,35)/t21-/m0/s1
• InChIKey: IQSQWOMNVOFRIA-NRFANRHFSA-N
• XLogP: 5.29
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide (CID 58824602) is 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide is C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)CC(=O)N(C)C)ccn23)n1)c1ccccc1.

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

The InChIKey is IQSQWOMNVOFRIA-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32FN7O/c1-21(23-8-6-5-7-9-23)34-31-33-16-14-26(35-31)30-29(24-10-12-25(32)13-11-24)36-27-18-22(15-17-39(27)30)19-38(4)20-28(40)37(2)3/h5-18,21H,19-20H2,1-4H3,(H,33,34,35)/t21-/m0/s1.

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

2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 537.64 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 58824602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).