[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol

C₂₂H₁₇FN₆O₂ — CID 155788044

About [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol

[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (PubChem CID 155788044) has the molecular formula C₂₂H₁₇FN₆O₂ and a molecular weight of 416.42 g/mol. Its IUPAC name is [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
• PubChem CID: 155788044
• Molecular Formula: C₂₂H₁₇FN₆O₂
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.14
• IUPAC Name: [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol
• SMILES: [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c2n1
• InChI: InChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-3-2-7-25-18(13)12-30)10-27-22(29)26-9-15-14-6-8-31-19(14)5-4-17(15)23/h2-5,7,10-11,30H,6,8-9,12H2,(H,26,27)
• InChIKey: UBZTUYGDGBPIIZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 88.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
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 [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

The IUPAC name of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol (CID 155788044) is [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol.

What is the SMILES notation for [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

The canonical SMILES for [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c2n1.

What is the InChIKey of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

The InChIKey is UBZTUYGDGBPIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-24-20-11-29-21(28-20)16(13-3-2-7-25-18(13)12-30)10-27-22(29)26-9-15-14-6-8-31-19(14)5-4-17(15)23/h2-5,7,10-11,30H,6,8-9,12H2,(H,26,27).

What are the key properties of [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol?

[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol has a molecular weight of 416.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 155788044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155788044 — identifiers, structure, computed properties (public domain)

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