3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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

C102H119N31O8S2 — CID 167631824

About 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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

3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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 (PubChem CID 167631824) has the molecular formula C102H119N31O8S2 and a molecular weight of 1971.42 g/mol. Its IUPAC name is 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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.

Molecular Properties

• Compound Name: 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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
• PubChem CID: 167631824
• Molecular Formula: C102H119N31O8S2
• Molecular Weight: 1971.42 g/mol
• Exact Mass: 1969.93
• IUPAC Name: 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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
• SMILES: CCN1CC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C1.[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.[C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H30N8O3S.C25H30N8O3S.C25H30N8O.C23H29N7O/c1-20-11-21(12-22-15-35(3)10-9-25(20)22)26-14-32-27(30)28(34-26)40-23-13-33-37(16-23)29(17-31-2)18-36(19-29)41(38,39)24-7-5-4-6-8-24;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;1-4-29-12-18(13-29)30-14-19(9-26-30)31-23-22(24)25-10-21(27-23)16-7-15(2)20-5-6-28(3)11-17(20)8-16/h4-8,11-14,16H,9-10,15,17-19H2,1,3H3,(H2,30,32);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);7-10,14,18H,4-6,11-13H2,1-3H3,(H2,24,25)
• InChIKey: NXJYCHUKHOOHHI-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 422.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.42
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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?

The IUPAC name of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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 (CID 167631824) is 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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.

What is the SMILES notation for 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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?

The canonical SMILES for 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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 is CCN1CC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C1.[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.[C-]#[N+]CC1(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)CN(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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?

The InChIKey is NXJYCHUKHOOHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S.C25H30N8O3S.C25H30N8O.C23H29N7O/c1-20-11-21(12-22-15-35(3)10-9-25(20)22)26-14-32-27(30)28(34-26)40-23-13-33-37(16-23)29(17-31-2)18-36(19-29)41(38,39)24-7-5-4-6-8-24;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;1-4-29-12-18(13-29)30-14-19(9-26-30)31-23-22(24)25-10-21(27-23)16-7-15(2)20-5-6-28(3)11-17(20)8-16/h4-8,11-14,16H,9-10,15,17-19H2,1,3H3,(H2,30,32);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);7-10,14,18H,4-6,11-13H2,1-3H3,(H2,24,25).

What are the key properties of 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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?

3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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 has a molecular weight of 1971.42 g/mol, XLogP of 11.47, 25 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(benzenesulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]oxy-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-ethylazetidin-3-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 is sourced from PubChem (CID 167631824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).