8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine

C19H13BrFN7O — CID 155787989

About 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine

8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine (PubChem CID 155787989) has the molecular formula C19H13BrFN7O and a molecular weight of 454.26 g/mol. Its IUPAC name is 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine
• PubChem CID: 155787989
• Molecular Formula: C19H13BrFN7O
• Molecular Weight: 454.26 g/mol
• Exact Mass: 453.03
• IUPAC Name: 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3[nH]ncc3Br)c2n1
• InChI: InChI=1S/C19H13BrFN7O/c1-22-16-9-28-18(26-16)12(17-13(20)8-25-27-17)7-24-19(28)23-6-11-10-4-5-29-15(10)3-2-14(11)21/h2-3,7-9H,4-6H2,(H,23,24)(H,25,27)
• InChIKey: NYKZWVUECIWPAV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 84.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.26
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine (CID 155787989) is 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine.

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

The canonical SMILES for 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3[nH]ncc3Br)c2n1.

What is the InChIKey of 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine?

The InChIKey is NYKZWVUECIWPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN7O/c1-22-16-9-28-18(26-16)12(17-13(20)8-25-27-17)7-24-19(28)23-6-11-10-4-5-29-15(10)3-2-14(11)21/h2-3,7-9H,4-6H2,(H,23,24)(H,25,27).

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

8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine has a molecular weight of 454.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-bromo-1H-pyrazol-5-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyanoimidazo[1,2-c]pyrimidin-5-amine is sourced from PubChem (CID 155787989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).