4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile

C21H14ClN5O — CID 91808715

About 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile

4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile (PubChem CID 91808715) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile
• PubChem CID: 91808715
• Molecular Formula: C21H14ClN5O
• Molecular Weight: 387.83 g/mol
• Exact Mass: 387.09
• IUPAC Name: 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(Cl)cc2)N=C(C)C(C#N)C1c1cc2c(N)nccc2o1
• InChI: InChI=1S/C21H14ClN5O/c1-11-15(10-23)18(17-9-14-16(28-17)7-8-26-21(14)24)20(25-2)19(27-11)12-3-5-13(22)6-4-12/h3-9,15,18H,1H3,(H2,24,26)
• InChIKey: IQLBUVWIQGOXIY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile?

The IUPAC name of 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile (CID 91808715) is 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile.

What is the SMILES notation for 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile?

The canonical SMILES for 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(c2ccc(Cl)cc2)N=C(C)C(C#N)C1c1cc2c(N)nccc2o1.

What is the InChIKey of 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile?

The InChIKey is IQLBUVWIQGOXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c1-11-15(10-23)18(17-9-14-16(28-17)7-8-26-21(14)24)20(25-2)19(27-11)12-3-5-13(22)6-4-12/h3-9,15,18H,1H3,(H2,24,26).

What are the key properties of 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile?

4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 387.83 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminofuro[3,2-c]pyridin-2-yl)-6-(4-chlorophenyl)-5-isocyano-2-methyl-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 91808715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).