5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine

C71H81F3N20O5S — CID 167663620

About 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine

5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 167663620) has the molecular formula C71H81F3N20O5S and a molecular weight of 1383.62 g/mol. Its IUPAC name is 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 167663620
• Molecular Formula: C71H81F3N20O5S
• Molecular Weight: 1383.62 g/mol
• Exact Mass: 1382.64
• IUPAC Name: 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(-c4ccc(N5CCN(C)CC5)cc4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C(F)(F)F)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCS(=O)(=O)CC4)c3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C29H34N8O.C23H28N6O3S.C19H19F3N6O/c1-20-14-21(15-22-18-35(3)9-8-26(20)22)27-17-31-28(30)29(33-27)38-25-16-32-37(19-25)24-6-4-23(5-7-24)36-12-10-34(2)11-13-36;1-15-9-16(10-17-13-28(2)6-3-20(15)17)21-12-25-22(24)23(27-21)32-19-11-26-29(14-19)18-4-7-33(30,31)8-5-18;1-11-5-12(6-13-9-27(2)4-3-15(11)13)16-8-24-17(23)18(26-16)29-14-7-25-28(10-14)19(20,21)22/h4-7,14-17,19H,8-13,18H2,1-3H3,(H2,30,31);9-12,14,18H,3-8,13H2,1-2H3,(H2,24,25);5-8,10H,3-4,9H2,1-2H3,(H2,23,24)
• InChIKey: SHSLLSICOQUSRB-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 286.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.62
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine?

The IUPAC name of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine (CID 167663620) is 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)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-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine?

The canonical SMILES for 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine is Cc1cc(-c2cnc(N)c(Oc3cnn(-c4ccc(N5CCN(C)CC5)cc4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C(F)(F)F)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCS(=O)(=O)CC4)c3)n2)cc2c1CCN(C)C2.

What is the InChIKey of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is SHSLLSICOQUSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O.C23H28N6O3S.C19H19F3N6O/c1-20-14-21(15-22-18-35(3)9-8-26(20)22)27-17-31-28(30)29(33-27)38-25-16-32-37(19-25)24-6-4-23(5-7-24)36-12-10-34(2)11-13-36;1-15-9-16(10-17-13-28(2)6-3-20(15)17)21-12-25-22(24)23(27-21)32-19-11-26-29(14-19)18-4-7-33(30,31)8-5-18;1-11-5-12(6-13-9-27(2)4-3-15(11)13)16-8-24-17(23)18(26-16)29-14-7-25-28(10-14)19(20,21)22/h4-7,14-17,19H,8-13,18H2,1-3H3,(H2,30,31);9-12,14,18H,3-8,13H2,1-2H3,(H2,24,25);5-8,10H,3-4,9H2,1-2H3,(H2,23,24).

What are the key properties of 5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine?

5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 1383.62 g/mol, XLogP of 10.00, 12 rotatable bonds, 3 hydrogen bond donors, and 25 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-(1,1-dioxothian-4-yl)pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]oxypyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 167663620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).