4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine

C78H93FN22O5S — CID 167539123

About 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine

4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 167539123) has the molecular formula C78H93FN22O5S and a molecular weight of 1469.82 g/mol. Its IUPAC name is 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 167539123
• Molecular Formula: C78H93FN22O5S
• Molecular Weight: 1469.82 g/mol
• Exact Mass: 1468.74
• IUPAC Name: 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: CCN1CCC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C(C#N)C1.CCS(=O)(=O)N1CCC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CC1.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CN(c5ccc(F)cc5)C4)c3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C27H28FN7O.C26H32N8O.C25H33N7O3S/c1-17-9-18(10-19-13-33(2)8-7-24(17)19)25-12-30-26(29)27(32-25)36-23-11-31-35(16-23)22-14-34(15-22)21-5-3-20(28)4-6-21;1-4-33-8-6-24(20(11-27)15-33)34-16-21(12-30-34)35-26-25(28)29-13-23(31-26)18-9-17(2)22-5-7-32(3)14-19(22)10-18;1-4-36(33,34)31-9-5-20(6-10-31)32-16-21(13-28-32)35-25-24(26)27-14-23(29-25)18-11-17(2)22-7-8-30(3)15-19(22)12-18/h3-6,9-12,16,22H,7-8,13-15H2,1-2H3,(H2,29,30);9-10,12-13,16,20,24H,4-8,14-15H2,1-3H3,(H2,28,29);11-14,16,20H,4-10,15H2,1-3H3,(H2,26,27)
• InChIKey: AYAQIJDWAVBRPZ-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 313.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.82
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine (CID 167539123) is 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine.

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

The canonical SMILES for 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine is CCN1CCC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C(C#N)C1.CCS(=O)(=O)N1CCC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CC1.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CN(c5ccc(F)cc5)C4)c3)n2)cc2c1CCN(C)C2.

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

The InChIKey is AYAQIJDWAVBRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O.C26H32N8O.C25H33N7O3S/c1-17-9-18(10-19-13-33(2)8-7-24(17)19)25-12-30-26(29)27(32-25)36-23-11-31-35(16-23)22-14-34(15-22)21-5-3-20(28)4-6-21;1-4-33-8-6-24(20(11-27)15-33)34-16-21(12-30-34)35-26-25(28)29-13-23(31-26)18-9-17(2)22-5-7-32(3)14-19(22)10-18;1-4-36(33,34)31-9-5-20(6-10-31)32-16-21(13-28-32)35-25-24(26)27-14-23(29-25)18-11-17(2)22-7-8-30(3)15-19(22)12-18/h3-6,9-12,16,22H,7-8,13-15H2,1-2H3,(H2,29,30);9-10,12-13,16,20,24H,4-8,14-15H2,1-3H3,(H2,28,29);11-14,16,20H,4-10,15H2,1-3H3,(H2,26,27).

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

4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 1469.82 g/mol, XLogP of 10.63, 16 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-ethylpiperidine-3-carbonitrile;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 167539123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).