acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

C26H26FN5O5S — CID 24899105

About acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (PubChem CID 24899105) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
• PubChem CID: 24899105
• Molecular Formula: C26H26FN5O5S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.16
• IUPAC Name: acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
• SMILES: CC(=O)O.CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)N3CCCN=C32)cc1
• InChI: InChI=1S/C24H22FN5O3S.C2H4O2/c1-34(31,32)33-21-8-6-18(7-9-21)24(22-28-10-3-11-30(22)23(26)29-24)19-5-2-4-16(12-19)17-13-20(25)15-27-14-17;1-2(3)4/h2,4-9,12-15H,3,10-11H2,1H3,(H2,26,29);1H3,(H,3,4)
• InChIKey: ZFAHTFURGTZHES-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

The IUPAC name of acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (CID 24899105) is acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

What is the SMILES notation for acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

The canonical SMILES for acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is CC(=O)O.CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)N3CCCN=C32)cc1.

What is the InChIKey of acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

The InChIKey is ZFAHTFURGTZHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S.C2H4O2/c1-34(31,32)33-21-8-6-18(7-9-21)24(22-28-10-3-11-30(22)23(26)29-24)19-5-2-4-16(12-19)17-13-20(25)15-27-14-17;1-2(3)4/h2,4-9,12-15H,3,10-11H2,1H3,(H2,26,29);1H3,(H,3,4).

What are the key properties of acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?

acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate has a molecular weight of 539.59 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24899105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).