1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine

C66H81N21O4 — CID 167543331

About 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 167543331) has the molecular formula C66H81N21O4 and a molecular weight of 1232.52 g/mol. Its IUPAC name is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 167543331
• Molecular Formula: C66H81N21O4
• Molecular Weight: 1232.52 g/mol
• Exact Mass: 1231.68
• IUPAC Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: CCOCCn1cc(Oc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)cn1.CNCCN(C)C(=O)c1cnn(-c2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)c1.Cc1cc(-c2cnc(N)c(Oc3cnn(CCC#N)c3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C23H30N8O.C22H28N6O2.C21H23N7O/c1-15-9-16(10-17-13-29(3)7-5-19(15)17)20-12-26-21(24)22(28-20)31-14-18(11-27-31)23(32)30(4)8-6-25-2;1-4-29-8-7-28-14-18(11-25-28)30-22-21(23)24-12-20(26-22)16-9-15(2)19-5-6-27(3)13-17(19)10-16;1-14-8-15(9-16-12-27(2)7-4-18(14)16)19-11-24-20(23)21(26-19)29-17-10-25-28(13-17)6-3-5-22/h9-12,14,25H,5-8,13H2,1-4H3,(H2,24,26);9-12,14H,4-8,13H2,1-3H3,(H2,23,24);8-11,13H,3-4,6-7,12H2,1-2H3,(H2,23,24)
• InChIKey: BMAZPRFETIOXOH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 302.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine?

The IUPAC name of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine (CID 167543331) is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine.

What is the SMILES notation for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine?

The canonical SMILES for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine is CCOCCn1cc(Oc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)cn1.CNCCN(C)C(=O)c1cnn(-c2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)c1.Cc1cc(-c2cnc(N)c(Oc3cnn(CCC#N)c3)n2)cc2c1CCN(C)C2.

What is the InChIKey of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is BMAZPRFETIOXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O.C22H28N6O2.C21H23N7O/c1-15-9-16(10-17-13-29(3)7-5-19(15)17)20-12-26-21(24)22(28-20)31-14-18(11-27-31)23(32)30(4)8-6-25-2;1-4-29-8-7-28-14-18(11-25-28)30-22-21(23)24-12-20(26-22)16-9-15(2)19-5-6-27(3)13-17(19)10-16;1-14-8-15(9-16-12-27(2)7-4-18(14)16)19-11-24-20(23)21(26-19)29-17-10-25-28(13-17)6-3-5-22/h9-12,14,25H,5-8,13H2,1-4H3,(H2,24,26);9-12,14H,4-8,13H2,1-3H3,(H2,23,24);8-11,13H,3-4,6-7,12H2,1-2H3,(H2,23,24).

What are the key properties of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine?

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 1232.52 g/mol, XLogP of 7.47, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2-ethoxyethyl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 167543331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).