4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C27H21F3N8 — CID 58824666

About 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 58824666) has the molecular formula C27H21F3N8 and a molecular weight of 514.52 g/mol. Its IUPAC name is 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
• PubChem CID: 58824666
• Molecular Formula: C27H21F3N8
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
• SMILES: C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c(CN=[N+]=[N-])cccn23)n1)c1ccccc1
• InChI: InChI=1S/C27H21F3N8/c1-17(18-7-3-2-4-8-18)34-26-32-13-12-22(35-26)24-23(19-9-5-11-21(15-19)27(28,29)30)36-25-20(16-33-37-31)10-6-14-38(24)25/h2-15,17H,16H2,1H3,(H,32,34,35)/t17-/m0/s1
• InChIKey: XHJUTZYVTDFYAA-KRWDZBQOSA-N
• XLogP: 7.46
• TPSA: 103.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?

The IUPAC name of 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 58824666) is 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?

The canonical SMILES for 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c(CN=[N+]=[N-])cccn23)n1)c1ccccc1.

What is the InChIKey of 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?

The InChIKey is XHJUTZYVTDFYAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H21F3N8/c1-17(18-7-3-2-4-8-18)34-26-32-13-12-22(35-26)24-23(19-9-5-11-21(15-19)27(28,29)30)36-25-20(16-33-37-31)10-6-14-38(24)25/h2-15,17H,16H2,1H3,(H,32,34,35)/t17-/m0/s1.

What are the key properties of 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?

4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 514.52 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 58824666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).