5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine

C79H100N24O5S — CID 167630802

About 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine

5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 167630802) has the molecular formula C79H100N24O5S and a molecular weight of 1497.90 g/mol. Its IUPAC name is 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 167630802
• Molecular Formula: C79H100N24O5S
• Molecular Weight: 1497.90 g/mol
• Exact Mass: 1496.80
• IUPAC Name: 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C5CCN(C)CC5)CC4)c3)n2)cc2c1CCN(C)C2.[C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(CC)C1.[C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)CC)C1
• InChI: InChI=1S/C29H40N8O.C25H30N8O3S.C25H30N8O/c1-20-14-21(15-22-18-35(3)11-8-26(20)22)27-17-31-28(30)29(33-27)38-25-16-32-37(19-25)24-6-12-36(13-7-24)23-4-9-34(2)10-5-23;1-5-37(34,35)32-15-25(16-32,14-27-3)33-13-20(10-29-33)36-24-23(26)28-11-22(30-24)18-8-17(2)21-6-7-31(4)12-19(21)9-18;1-5-32-15-25(16-32,14-27-3)33-13-20(10-29-33)34-24-23(26)28-11-22(30-24)18-8-17(2)21-6-7-31(4)12-19(21)9-18/h14-17,19,23-24H,4-13,18H2,1-3H3,(H2,30,31);8-11,13H,5-7,12,14-16H2,1-2,4H3,(H2,26,28);8-11,13H,5-7,12,14-16H2,1-2,4H3,(H2,26,28)
• InChIKey: NTRKJFGVOMRIAF-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 302.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.90
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The IUPAC name of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine (CID 167630802) is 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine.

What is the SMILES notation for 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The canonical SMILES for 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C5CCN(C)CC5)CC4)c3)n2)cc2c1CCN(C)C2.[C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(CC)C1.[C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)CC)C1.

What is the InChIKey of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is NTRKJFGVOMRIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O.C25H30N8O3S.C25H30N8O/c1-20-14-21(15-22-18-35(3)11-8-26(20)22)27-17-31-28(30)29(33-27)38-25-16-32-37(19-25)24-6-12-36(13-7-24)23-4-9-34(2)10-5-23;1-5-37(34,35)32-15-25(16-32,14-27-3)33-13-20(10-29-33)36-24-23(26)28-11-22(30-24)18-8-17(2)21-6-7-31(4)12-19(21)9-18;1-5-32-15-25(16-32,14-27-3)33-13-20(10-29-33)34-24-23(26)28-11-22(30-24)18-8-17(2)21-6-7-31(4)12-19(21)9-18/h14-17,19,23-24H,4-13,18H2,1-3H3,(H2,30,31);8-11,13H,5-7,12,14-16H2,1-2,4H3,(H2,26,28);8-11,13H,5-7,12,14-16H2,1-2,4H3,(H2,26,28).

What are the key properties of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine?

5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 1497.90 g/mol, XLogP of 8.99, 18 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 167630802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).