3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine

C68H75N21O3 — CID 167592238

About 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine

3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 167592238) has the molecular formula C68H75N21O3 and a molecular weight of 1234.49 g/mol. Its IUPAC name is 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 167592238
• Molecular Formula: C68H75N21O3
• Molecular Weight: 1234.49 g/mol
• Exact Mass: 1233.64
• IUPAC Name: 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(C4CC(C#N)C4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CC(C#N)C4)c3)n2)cc2c1CN(C)CC2.[C-]#[N+]C(C)(C)n1cc(Oc2nc(-c3cc(C)c4c(c3)CCN(C)C4)cnc2N)cn1
• InChI: InChI=1S/2C23H25N7O.C22H25N7O/c1-14-5-16(8-17-12-29(2)4-3-20(14)17)21-11-26-22(25)23(28-21)31-19-10-27-30(13-19)18-6-15(7-18)9-24;1-14-5-17(8-16-3-4-29(2)13-20(14)16)21-11-26-22(25)23(28-21)31-19-10-27-30(12-19)18-6-15(7-18)9-24;1-14-8-16(9-15-6-7-28(5)13-18(14)15)19-11-25-20(23)21(27-19)30-17-10-26-29(12-17)22(2,3)24-4/h5,8,10-11,13,15,18H,3-4,6-7,12H2,1-2H3,(H2,25,26);5,8,10-12,15,18H,3-4,6-7,13H2,1-2H3,(H2,25,26);8-12H,6-7,13H2,1-3,5H3,(H2,23,25)
• InChIKey: IOTPDEALLSIXIL-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 298.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.49
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine?

The IUPAC name of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine (CID 167592238) is 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine.

What is the SMILES notation for 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine?

The canonical SMILES for 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CC(C#N)C4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CC(C#N)C4)c3)n2)cc2c1CN(C)CC2.[C-]#[N+]C(C)(C)n1cc(Oc2nc(-c3cc(C)c4c(c3)CCN(C)C4)cnc2N)cn1.

What is the InChIKey of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is IOTPDEALLSIXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N7O.C22H25N7O/c1-14-5-16(8-17-12-29(2)4-3-20(14)17)21-11-26-22(25)23(28-21)31-19-10-27-30(13-19)18-6-15(7-18)9-24;1-14-5-17(8-16-3-4-29(2)13-20(14)16)21-11-26-22(25)23(28-21)31-19-10-27-30(12-19)18-6-15(7-18)9-24;1-14-8-16(9-15-6-7-28(5)13-18(14)15)19-11-25-20(23)21(27-19)30-17-10-26-29(12-17)22(2,3)24-4/h5,8,10-11,13,15,18H,3-4,6-7,12H2,1-2H3,(H2,25,26);5,8,10-12,15,18H,3-4,6-7,13H2,1-2H3,(H2,25,26);8-12H,6-7,13H2,1-3,5H3,(H2,23,25).

What are the key properties of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine?

3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 1234.49 g/mol, XLogP of 10.59, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutane-1-carbonitrile;5-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 167592238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).