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

C25H30N8O3S — CID 165154496

About 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-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 165154496) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165154496
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: 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
• SMILES: [C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)CC)C1
• InChI: InChI=1S/C25H30N8O3S/c1-5-37(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/h8-11,13H,5-7,12,14-16H2,1-2,4H3,(H2,26,28)
• InChIKey: CMYLAQMUZQYNFZ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 123.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-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-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine (CID 165154496) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [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-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is CMYLAQMUZQYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-5-37(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/h8-11,13H,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-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-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 522.64 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 165154496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).