methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate

C24H18FN5O3 — CID 155788122

About methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate

methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate (PubChem CID 155788122) has the molecular formula C24H18FN5O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate
• PubChem CID: 155788122
• Molecular Formula: C24H18FN5O3
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.14
• IUPAC Name: methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1
• InChI: InChI=1S/C24H18FN5O3/c1-32-23(31)15-4-2-14(3-5-15)18-11-27-24(30-13-16(10-26)29-22(18)30)28-12-19-17-8-9-33-21(17)7-6-20(19)25/h2-7,11,13H,8-9,12H2,1H3,(H,27,28)
• InChIKey: CKUPHBSZAYMVSP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 101.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate?

The IUPAC name of methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate (CID 155788122) is methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate.

What is the SMILES notation for methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate?

The canonical SMILES for methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate is COC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1.

What is the InChIKey of methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate?

The InChIKey is CKUPHBSZAYMVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3/c1-32-23(31)15-4-2-14(3-5-15)18-11-27-24(30-13-16(10-26)29-22(18)30)28-12-19-17-8-9-33-21(17)7-6-20(19)25/h2-7,11,13H,8-9,12H2,1H3,(H,27,28).

What are the key properties of methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate?

methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate has a molecular weight of 443.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoate is sourced from PubChem (CID 155788122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).