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

C27H26ClFN4O3S — CID 24896646

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

[4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (PubChem CID 24896646) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 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] propane-1-sulfonate.

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] propane-1-sulfonate
• PubChem CID: 24896646
• Molecular Formula: C27H26ClFN4O3S
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.14
• IUPAC Name: [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4F)c3)N=C(N)N3CCCN=C32)cc1
• InChI: InChI=1S/C27H26ClFN4O3S/c1-2-16-37(34,35)36-21-12-10-19(11-13-21)27(25-31-14-5-15-33(25)26(30)32-27)20-7-3-6-18(17-20)22-8-4-9-23(28)24(22)29/h3-4,6-13,17H,2,5,14-16H2,1H3,(H2,30,32)
• InChIKey: NRHWWQZXODOHDS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.94
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] propane-1-sulfonate?

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] propane-1-sulfonate (CID 24896646) is [4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate.

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] propane-1-sulfonate?

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] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4F)c3)N=C(N)N3CCCN=C32)cc1.

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] propane-1-sulfonate?

The InChIKey is NRHWWQZXODOHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-2-16-37(34,35)36-21-12-10-19(11-13-21)27(25-31-14-5-15-33(25)26(30)32-27)20-7-3-6-18(17-20)22-8-4-9-23(28)24(22)29/h3-4,6-13,17H,2,5,14-16H2,1H3,(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] propane-1-sulfonate?

[4-[6-amino-8-[3-(3-chloro-2-fluorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate has a molecular weight of 541.05 g/mol, XLogP of 4.94, 7 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] propane-1-sulfonate is sourced from PubChem (CID 24896646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).