3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine

C52H42Cl2N18O3 — CID 157236754

About 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine

3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine (PubChem CID 157236754) has the molecular formula C52H42Cl2N18O3 and a molecular weight of 1037.94 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine.

Molecular Properties

• Compound Name: 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine
• PubChem CID: 157236754
• Molecular Formula: C52H42Cl2N18O3
• Molecular Weight: 1037.94 g/mol
• Exact Mass: 1036.31
• IUPAC Name: 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine
• SMILES: CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)n1.Cn1ccc(-c2nc(N)c(C(=O)O)nc2-c2cc(Cl)c3ncccc3c2)n1.[C-]#[N+]c1cccc(C(C)N)n1
• InChI: InChI=1S/C26H20ClN9O.C18H13ClN6O2.C8H9N3/c1-14(19-7-3-6-17(13-28)32-19)31-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)16-11-15-5-4-9-30-21(15)18(27)12-16;1-25-6-4-12(24-25)15-14(22-16(18(26)27)17(20)23-15)10-7-9-3-2-5-21-13(9)11(19)8-10;1-6(9)7-4-3-5-8(10-2)11-7/h3-12,14H,1-2H3,(H2,29,34)(H,31,37);2-8H,1H3,(H2,20,23)(H,26,27);3-6H,9H2,1H3
• InChIKey: AUSLWTVYWPNCHA-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 311.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.94
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine?

The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine (CID 157236754) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine.

What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine?

The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine is CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)n1.Cn1ccc(-c2nc(N)c(C(=O)O)nc2-c2cc(Cl)c3ncccc3c2)n1.[C-]#[N+]c1cccc(C(C)N)n1.

What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine?

The InChIKey is AUSLWTVYWPNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN9O.C18H13ClN6O2.C8H9N3/c1-14(19-7-3-6-17(13-28)32-19)31-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)16-11-15-5-4-9-30-21(15)18(27)12-16;1-25-6-4-12(24-25)15-14(22-16(18(26)27)17(20)23-15)10-7-9-3-2-5-21-13(9)11(19)8-10;1-6(9)7-4-3-5-8(10-2)11-7/h3-12,14H,1-2H3,(H2,29,34)(H,31,37);2-8H,1H3,(H2,20,23)(H,26,27);3-6H,9H2,1H3.

What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine?

3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine has a molecular weight of 1037.94 g/mol, XLogP of 8.76, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine is sourced from PubChem (CID 157236754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).