3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine

C54H40N14O3 — CID 159975478

About 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine

3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine (PubChem CID 159975478) has the molecular formula C54H40N14O3 and a molecular weight of 933.01 g/mol. Its IUPAC name is 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine.

Molecular Properties

• Compound Name: 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine
• PubChem CID: 159975478
• Molecular Formula: C54H40N14O3
• Molecular Weight: 933.01 g/mol
• Exact Mass: 932.34
• IUPAC Name: 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine
• SMILES: N#Cc1cccc(CNC(=O)c2nc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2N)n1.Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)O.[C-]#[N+]c1cccc(CN)n1
• InChI: InChI=1S/C27H19N7O.C20H14N4O2.C7H7N3/c28-15-20-9-4-10-21(32-20)16-31-27(35)25-26(29)34-23(17-6-2-1-3-7-17)24(33-25)19-11-12-22-18(14-19)8-5-13-30-22;21-19-18(20(25)26)23-17(16(24-19)12-5-2-1-3-6-12)14-8-9-15-13(11-14)7-4-10-22-15;1-9-7-4-2-3-6(5-8)10-7/h1-14H,16H2,(H2,29,34)(H,31,35);1-11H,(H2,21,24)(H,25,26);2-4H,5,8H2
• InChIKey: OFCGDFPLQQMAGQ-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 275.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.01
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

The IUPAC name of 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine (CID 159975478) is 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine.

What is the SMILES notation for 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

The canonical SMILES for 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine is N#Cc1cccc(CNC(=O)c2nc(-c3ccc4ncccc4c3)c(-c3ccccc3)nc2N)n1.Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)O.[C-]#[N+]c1cccc(CN)n1.

What is the InChIKey of 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

The InChIKey is OFCGDFPLQQMAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O.C20H14N4O2.C7H7N3/c28-15-20-9-4-10-21(32-20)16-31-27(35)25-26(29)34-23(17-6-2-1-3-7-17)24(33-25)19-11-12-22-18(14-19)8-5-13-30-22;21-19-18(20(25)26)23-17(16(24-19)12-5-2-1-3-6-12)14-8-9-15-13(11-14)7-4-10-22-15;1-9-7-4-2-3-6(5-8)10-7/h1-14H,16H2,(H2,29,34)(H,31,35);1-11H,(H2,21,24)(H,25,26);2-4H,5,8H2.

What are the key properties of 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine has a molecular weight of 933.01 g/mol, XLogP of 8.87, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(6-cyano-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine is sourced from PubChem (CID 159975478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).