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

C23H16FN5O3 — CID 155788112

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

4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid (PubChem CID 155788112) has the molecular formula C23H16FN5O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
• PubChem CID: 155788112
• Molecular Formula: C23H16FN5O3
• Molecular Weight: 429.41 g/mol
• Exact Mass: 429.12
• IUPAC Name: 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
• SMILES: N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)cc3)c2n1
• InChI: InChI=1S/C23H16FN5O3/c24-19-5-6-20-16(7-8-32-20)18(19)11-27-23-26-10-17(21-28-15(9-25)12-29(21)23)13-1-3-14(4-2-13)22(30)31/h1-6,10,12H,7-8,11H2,(H,26,27)(H,30,31)
• InChIKey: HBWVNXDFUHMOHQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 112.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.41
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid (CID 155788112) is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid.

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

The canonical SMILES for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid is N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)cc3)c2n1.

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

The InChIKey is HBWVNXDFUHMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3/c24-19-5-6-20-16(7-8-32-20)18(19)11-27-23-26-10-17(21-28-15(9-25)12-29(21)23)13-1-3-14(4-2-13)22(30)31/h1-6,10,12H,7-8,11H2,(H,26,27)(H,30,31).

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

4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid has a molecular weight of 429.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid is sourced from PubChem (CID 155788112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).