N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine

C22H20FN7O — CID 157296729

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine (PubChem CID 157296729) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine
• PubChem CID: 157296729
• Molecular Formula: C22H20FN7O
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccnn3CCC)c2n1
• InChI: InChI=1S/C22H20FN7O/c1-3-9-30-18(6-8-27-30)16-12-26-22(29-13-20(24-2)28-21(16)29)25-11-15-14-7-10-31-19(14)5-4-17(15)23/h4-6,8,12-13H,3,7,9-11H2,1H3,(H,25,26)
• InChIKey: CYRJIRPAIZBLQE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine (CID 157296729) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccnn3CCC)c2n1.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine?

The InChIKey is CYRJIRPAIZBLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-3-9-30-18(6-8-27-30)16-12-26-22(29-13-20(24-2)28-21(16)29)25-11-15-14-7-10-31-19(14)5-4-17(15)23/h4-6,8,12-13H,3,7,9-11H2,1H3,(H,25,26).

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine has a molecular weight of 417.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-(2-propylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-amine is sourced from PubChem (CID 157296729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).