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

C27H24ClFN4O3S — CID 24896888

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

[4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate (PubChem CID 24896888) has the molecular formula C27H24ClFN4O3S and a molecular weight of 539.03 g/mol. Its IUPAC name is [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate.

Molecular Properties

• Compound Name: [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate
• PubChem CID: 24896888
• Molecular Formula: C27H24ClFN4O3S
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.12
• IUPAC Name: [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)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(Cl)c3F)c2)C2=NCCCN12
• InChI: InChI=1S/C27H24ClFN4O3S/c28-23-7-2-6-22(24(23)29)17-4-1-5-19(16-17)27(25-31-14-3-15-33(25)26(30)32-27)18-8-10-20(11-9-18)36-37(34,35)21-12-13-21/h1-2,4-11,16,21H,3,12-15H2,(H2,30,32)
• InChIKey: HLRISSUQMBVQHA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	4.69
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-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate?

The IUPAC name of [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate (CID 24896888) is [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate?

The canonical SMILES for [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)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(Cl)c3F)c2)C2=NCCCN12.

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

The InChIKey is HLRISSUQMBVQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S/c28-23-7-2-6-22(24(23)29)17-4-1-5-19(16-17)27(25-31-14-3-15-33(25)26(30)32-27)18-8-10-20(11-9-18)36-37(34,35)21-12-13-21/h1-2,4-11,16,21H,3,12-15H2,(H2,30,32).

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

[4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate has a molecular weight of 539.03 g/mol, XLogP of 4.69, 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-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] cyclopropanesulfonate is sourced from PubChem (CID 24896888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).