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

C22H15FN6O3 — CID 155788052

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)nc3)c2n1
InChIInChI=1S/C22H15FN6O3/c1-24-19-11-29-20(28-19)14(12-2-4-17(21(30)31)25-8-12)9-26-22(29)27-10-15-13-6-7-32-18(13)5-3-16(15)23/h2-5,8-9,11H,6-7,10H2,(H,26,27)(H,30,31)
InChIKeyYNILAGJVKIEMPA-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.73
Rot. Bonds5

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

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid (PubChem CID 155788052) has the molecular formula C22H15FN6O3 and a molecular weight of 430.40 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid
PubChem CID155788052
Molecular FormulaC22H15FN6O3
Molecular Weight430.40 g/mol
Exact Mass430.12
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)nc3)c2n1
InChIInChI=1S/C22H15FN6O3/c1-24-19-11-29-20(28-19)14(12-2-4-17(21(30)31)25-8-12)9-26-22(29)27-10-15-13-6-7-32-18(13)5-3-16(15)23/h2-5,8-9,11H,6-7,10H2,(H,26,27)(H,30,31)
InChIKeyYNILAGJVKIEMPA-UHFFFAOYSA-N
XLogP3.73
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid (CID 155788052) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(=O)O)nc3)c2n1.
What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid?
The InChIKey is YNILAGJVKIEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O3/c1-24-19-11-29-20(28-19)14(12-2-4-17(21(30)31)25-8-12)9-26-22(29)27-10-15-13-6-7-32-18(13)5-3-16(15)23/h2-5,8-9,11H,6-7,10H2,(H,26,27)(H,30,31).
What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 430.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155788052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).