3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine

C122H144N36O6 — CID 167636017

About 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 167636017) has the molecular formula C122H144N36O6 and a molecular weight of 2210.74 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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 167636017
• Molecular Formula: C122H144N36O6
• Molecular Weight: 2210.74 g/mol
• Exact Mass: 2209.21
• IUPAC Name: 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: CNc1cc(-c2cnc(N)c(Oc3cnn(CCC#N)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCCCC4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCOCC4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4(CC#N)CCCC4)c3)n2)cc2c1CCN(C)C2.[C-]#[N+]C(C)(C)Cn1cc(Oc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)cn1
• InChI: InChI=1S/C27H33N7O.C26H31N7O2.C25H29N7O.C23H27N7O.C21H24N8O/c1-18-12-20(13-21-16-33(2)11-9-23(18)21)24-15-30-26(29)27(32-24)35-22-14-31-34(17-22)25(8-10-28)19-6-4-3-5-7-19;1-17-11-19(12-20-15-32(2)8-4-22(17)20)23-14-29-25(28)26(31-23)35-21-13-30-33(16-21)24(3-7-27)18-5-9-34-10-6-18;1-17-11-18(12-19-15-31(2)10-5-21(17)19)22-14-28-23(27)24(30-22)33-20-13-29-32(16-20)25(8-9-26)6-3-4-7-25;1-15-8-16(9-17-12-29(5)7-6-19(15)17)20-11-26-21(24)22(28-20)31-18-10-27-30(13-18)14-23(2,3)25-4;1-24-18-9-14(8-15-12-28(2)7-4-17(15)18)19-11-25-20(23)21(27-19)30-16-10-26-29(13-16)6-3-5-22/h12-15,17,19,25H,3-9,11,16H2,1-2H3,(H2,29,30);11-14,16,18,24H,3-6,8-10,15H2,1-2H3,(H2,28,29);11-14,16H,3-8,10,15H2,1-2H3,(H2,27,28);8-11,13H,6-7,12,14H2,1-3,5H3,(H2,24,26);8-11,13,24H,3-4,6-7,12H2,1-2H3,(H2,23,25)
• InChIKey: OMFRFGVIGWXMNQ-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 531.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.74
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine (CID 167636017) is 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine is CNc1cc(-c2cnc(N)c(Oc3cnn(CCC#N)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCCCC4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCOCC4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4(CC#N)CCCC4)c3)n2)cc2c1CCN(C)C2.[C-]#[N+]C(C)(C)Cn1cc(Oc2nc(-c3cc(C)c4c(c3)CN(C)CC4)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is OMFRFGVIGWXMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O.C26H31N7O2.C25H29N7O.C23H27N7O.C21H24N8O/c1-18-12-20(13-21-16-33(2)11-9-23(18)21)24-15-30-26(29)27(32-24)35-22-14-31-34(17-22)25(8-10-28)19-6-4-3-5-7-19;1-17-11-19(12-20-15-32(2)8-4-22(17)20)23-14-29-25(28)26(31-23)35-21-13-30-33(16-21)24(3-7-27)18-5-9-34-10-6-18;1-17-11-18(12-19-15-31(2)10-5-21(17)19)22-14-28-23(27)24(30-22)33-20-13-29-32(16-20)25(8-9-26)6-3-4-7-25;1-15-8-16(9-17-12-29(5)7-6-19(15)17)20-11-26-21(24)22(28-20)31-18-10-27-30(13-18)14-23(2,3)25-4;1-24-18-9-14(8-15-12-28(2)7-4-17(15)18)19-11-25-20(23)21(27-19)30-16-10-26-29(13-16)6-3-5-22/h12-15,17,19,25H,3-9,11,16H2,1-2H3,(H2,29,30);11-14,16,18,24H,3-6,8-10,15H2,1-2H3,(H2,28,29);11-14,16H,3-8,10,15H2,1-2H3,(H2,27,28);8-11,13H,6-7,12,14H2,1-3,5H3,(H2,24,26);8-11,13,24H,3-4,6-7,12H2,1-2H3,(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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 2210.74 g/mol, XLogP of 19.50, 28 rotatable bonds, 6 hydrogen bond donors, and 41 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]-3-cyclohexylpropanenitrile;2-[1-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]acetonitrile;3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile;3-[4-[3-amino-6-[2-methyl-5-(methylamino)-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-isocyano-2-methylpropyl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 167636017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).