N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine

C27H25FN6O — CID 155788186

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine (PubChem CID 155788186) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine
• PubChem CID: 155788186
• Molecular Formula: C27H25FN6O
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.21
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc([C@H]4CCCN4)cc3C)c2n1
• InChI: InChI=1S/C27H25FN6O/c1-16-12-17(23-4-3-10-30-23)5-6-18(16)21-14-32-27(34-15-25(29-2)33-26(21)34)31-13-20-19-9-11-35-24(19)8-7-22(20)28/h5-8,12,14-15,23,30H,3-4,9-11,13H2,1H3,(H,31,32)/t23-/m1/s1
• InChIKey: WBKPBGXSMBSEEZ-HSZRJFAPSA-N
• XLogP: 5.37
• TPSA: 67.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	5.37
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 N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine (CID 155788186) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc([C@H]4CCCN4)cc3C)c2n1.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine?

The InChIKey is WBKPBGXSMBSEEZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-16-12-17(23-4-3-10-30-23)5-6-18(16)21-14-32-27(34-15-25(29-2)33-26(21)34)31-13-20-19-9-11-35-24(19)8-7-22(20)28/h5-8,12,14-15,23,30H,3-4,9-11,13H2,1H3,(H,31,32)/t23-/m1/s1.

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine has a molecular weight of 468.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-isocyano-8-[2-methyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[1,2-c]pyrimidin-5-amine is sourced from PubChem (CID 155788186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).