[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate

C28H25F3N4O3S — CID 24896886

About [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate

[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate (PubChem CID 24896886) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate.

Molecular Properties

• Compound Name: [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate
• PubChem CID: 24896886
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate
• SMILES: NC1=NC(c2ccc(OS(=O)(=O)C3CC3)cc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)C2=NCCCN12
• InChI: InChI=1S/C28H25F3N4O3S/c29-28(30,31)22-7-2-5-19(17-22)18-4-1-6-21(16-18)27(25-33-14-3-15-35(25)26(32)34-27)20-8-10-23(11-9-20)38-39(36,37)24-12-13-24/h1-2,4-11,16-17,24H,3,12-15H2,(H2,32,34)
• InChIKey: ABEHZABDYIGJKD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate?

The IUPAC name of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate (CID 24896886) is [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate.

What is the SMILES notation for [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate?

The canonical SMILES for [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate is NC1=NC(c2ccc(OS(=O)(=O)C3CC3)cc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)C2=NCCCN12.

What is the InChIKey of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate?

The InChIKey is ABEHZABDYIGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c29-28(30,31)22-7-2-5-19(17-22)18-4-1-6-21(16-18)27(25-33-14-3-15-35(25)26(32)34-27)20-8-10-23(11-9-20)38-39(36,37)24-12-13-24/h1-2,4-11,16-17,24H,3,12-15H2,(H2,32,34).

What are the key properties of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate?

[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate has a molecular weight of 554.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate is sourced from PubChem (CID 24896886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).