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

C30H30FN7O — CID 58824318

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

2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N-methylacetamide (PubChem CID 58824318) has the molecular formula C30H30FN7O and a molecular weight of 523.62 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-methylacetamide.

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-methylacetamide
• PubChem CID: 58824318
• Molecular Formula: C30H30FN7O
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• 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-methylacetamide
• SMILES: CNC(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C30H30FN7O/c1-20(22-7-5-4-6-8-22)34-30-33-15-13-25(35-30)29-28(23-9-11-24(31)12-10-23)36-26-17-21(14-16-38(26)29)18-37(3)19-27(39)32-2/h4-17,20H,18-19H2,1-3H3,(H,32,39)(H,33,34,35)/t20-/m0/s1
• InChIKey: RWRKWFAQQOUFMA-FQEVSTJZSA-N
• XLogP: 4.95
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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-methylacetamide?

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-methylacetamide (CID 58824318) is 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N-methylacetamide.

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-methylacetamide?

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-methylacetamide is CNC(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1.

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-methylacetamide?

The InChIKey is RWRKWFAQQOUFMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-20(22-7-5-4-6-8-22)34-30-33-15-13-25(35-30)29-28(23-9-11-24(31)12-10-23)36-26-17-21(14-16-38(26)29)18-37(3)19-27(39)32-2/h4-17,20H,18-19H2,1-3H3,(H,32,39)(H,33,34,35)/t20-/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-methylacetamide?

2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N-methylacetamide has a molecular weight of 523.62 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 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-methylacetamide is sourced from PubChem (CID 58824318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).