3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine

C54H36Cl2F2N14O3 — CID 159653002

About 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine

3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine (PubChem CID 159653002) has the molecular formula C54H36Cl2F2N14O3 and a molecular weight of 1037.88 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine.

Molecular Properties

• Compound Name: 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine
• PubChem CID: 159653002
• Molecular Formula: C54H36Cl2F2N14O3
• Molecular Weight: 1037.88 g/mol
• Exact Mass: 1036.24
• IUPAC Name: 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine
• SMILES: N#Cc1cccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.Nc1nc(-c2ccc(F)cc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)O.[C-]#[N+]c1cccc(CN)n1
• InChI: InChI=1S/C27H17ClFN7O.C20H12ClFN4O2.C7H7N3/c28-21-12-17(11-16-3-2-10-32-22(16)21)24-23(15-6-8-18(29)9-7-15)36-26(31)25(35-24)27(37)33-14-20-5-1-4-19(13-30)34-20;21-14-9-12(8-11-2-1-7-24-15(11)14)17-16(10-3-5-13(22)6-4-10)26-19(23)18(25-17)20(27)28;1-9-7-4-2-3-6(5-8)10-7/h1-12H,14H2,(H2,31,36)(H,33,37);1-9H,(H2,23,26)(H,27,28);2-4H,5,8H2
• InChIKey: MRUVAWVJGZJWKM-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 275.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.88
LogP ≤ 5	10.45
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-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine (CID 159653002) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine.

What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine is N#Cc1cccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.Nc1nc(-c2ccc(F)cc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)O.[C-]#[N+]c1cccc(CN)n1.

What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

The InChIKey is MRUVAWVJGZJWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFN7O.C20H12ClFN4O2.C7H7N3/c28-21-12-17(11-16-3-2-10-32-22(16)21)24-23(15-6-8-18(29)9-7-15)36-26(31)25(35-24)27(37)33-14-20-5-1-4-19(13-30)34-20;21-14-9-12(8-11-2-1-7-24-15(11)14)17-16(10-3-5-13(22)6-4-10)26-19(23)18(25-17)20(27)28;1-9-7-4-2-3-6(5-8)10-7/h1-12H,14H2,(H2,31,36)(H,33,37);1-9H,(H2,23,26)(H,27,28);2-4H,5,8H2.

What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine?

3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine has a molecular weight of 1037.88 g/mol, XLogP of 10.45, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(6-isocyano-2-pyridinyl)methanamine is sourced from PubChem (CID 159653002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).