6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine

C28H21N5 — CID 123370379

About 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine

6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine (PubChem CID 123370379) has the molecular formula C28H21N5 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine.

Molecular Properties

• Compound Name: 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
• PubChem CID: 123370379
• Molecular Formula: C28H21N5
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.18
• IUPAC Name: 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
• SMILES: [C-]#[N+]c1ccc(-c2cc3ccnc(NCc4ccc(-c5ccnc(C)c5)cc4)c3cn2)cc1
• InChI: InChI=1S/C28H21N5/c1-19-15-23(11-13-30-19)21-5-3-20(4-6-21)17-33-28-26-18-32-27(16-24(26)12-14-31-28)22-7-9-25(29-2)10-8-22/h3-16,18H,17H2,1H3,(H,31,33)
• InChIKey: MJAWSMQSDWVKPR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 55.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?

The IUPAC name of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine (CID 123370379) is 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine.

What is the SMILES notation for 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?

The canonical SMILES for 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine is [C-]#[N+]c1ccc(-c2cc3ccnc(NCc4ccc(-c5ccnc(C)c5)cc4)c3cn2)cc1.

What is the InChIKey of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?

The InChIKey is MJAWSMQSDWVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5/c1-19-15-23(11-13-30-19)21-5-3-20(4-6-21)17-33-28-26-18-32-27(16-24(26)12-14-31-28)22-7-9-25(29-2)10-8-22/h3-16,18H,17H2,1H3,(H,31,33).

What are the key properties of 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine?

6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine has a molecular weight of 427.51 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-isocyanophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine is sourced from PubChem (CID 123370379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).