8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

C24H20FIN6O — CID 167055462

About 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 167055462) has the molecular formula C24H20FIN6O and a molecular weight of 554.37 g/mol. Its IUPAC name is 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
• PubChem CID: 167055462
• Molecular Formula: C24H20FIN6O
• Molecular Weight: 554.37 g/mol
• Exact Mass: 554.07
• IUPAC Name: 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
• SMILES: CNCc1ccc(-c2cnc(NCc3c(I)ccc4c3CCO4)n3cc(C#N)nc23)cc1F
• InChI: InChI=1S/C24H20FIN6O/c1-28-10-15-3-2-14(8-20(15)25)18-11-29-24(32-13-16(9-27)31-23(18)32)30-12-19-17-6-7-33-22(17)5-4-21(19)26/h2-5,8,11,13,28H,6-7,10,12H2,1H3,(H,29,30)
• InChIKey: SAVRSORTDMUEQX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 87.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The IUPAC name of 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 167055462) is 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The canonical SMILES for 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is CNCc1ccc(-c2cnc(NCc3c(I)ccc4c3CCO4)n3cc(C#N)nc23)cc1F.

What is the InChIKey of 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The InChIKey is SAVRSORTDMUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FIN6O/c1-28-10-15-3-2-14(8-20(15)25)18-11-29-24(32-13-16(9-27)31-23(18)32)30-12-19-17-6-7-33-22(17)5-4-21(19)26/h2-5,8,11,13,28H,6-7,10,12H2,1H3,(H,29,30).

What are the key properties of 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?

8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 554.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-4-(methylaminomethyl)phenyl]-5-[(5-iodo-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 167055462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).