bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide

C104H112Cl3FN28O7 — CID 167603139

About bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide

bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide (PubChem CID 167603139) has the molecular formula C104H112Cl3FN28O7 and a molecular weight of 1991.59 g/mol. Its IUPAC name is bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide
• PubChem CID: 167603139
• Molecular Formula: C104H112Cl3FN28O7
• Molecular Weight: 1991.59 g/mol
• Exact Mass: 1988.83
• IUPAC Name: bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide
• SMILES: CCOCCNC(=O)c1cnn(-c2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)c1.CCOc1ccc(CNC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)c(Cl)c1.CCOc1ccc(CNC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)c(Cl)c1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)Nc4ccc(Cl)cc4F)cn3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/2C28H30ClN7O2.C25H23ClFN7O.C23H29N7O2/c2*1-4-38-22-6-5-18(24(29)11-22)12-32-28(37)21-13-33-36(16-21)27-26(30)31-14-25(34-27)19-9-17(2)23-7-8-35(3)15-20(23)10-19;1-14-7-15(8-16-12-33(2)6-5-19(14)16)22-11-29-23(28)24(31-22)34-13-17(10-30-34)25(35)32-21-4-3-18(26)9-20(21)27;1-4-32-8-6-25-23(31)18-11-27-30(14-18)22-21(24)26-12-20(28-22)16-9-15(2)19-5-7-29(3)13-17(19)10-16/h2*5-6,9-11,13-14,16H,4,7-8,12,15H2,1-3H3,(H2,30,31)(H,32,37);3-4,7-11,13H,5-6,12H2,1-2H3,(H2,28,29)(H,32,35);9-12,14H,4-8,13H2,1-3H3,(H2,24,26)(H,25,31)
• InChIKey: JZWJVZAVYOOFGG-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 435.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.59
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide?

The IUPAC name of bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide (CID 167603139) is bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide.

What is the SMILES notation for bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide?

The canonical SMILES for bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide is CCOCCNC(=O)c1cnn(-c2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)c1.CCOc1ccc(CNC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)c(Cl)c1.CCOc1ccc(CNC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)c(Cl)c1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)Nc4ccc(Cl)cc4F)cn3)n2)cc2c1CCN(C)C2.

What is the InChIKey of bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide?

The InChIKey is JZWJVZAVYOOFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30ClN7O2.C25H23ClFN7O.C23H29N7O2/c2*1-4-38-22-6-5-18(24(29)11-22)12-32-28(37)21-13-33-36(16-21)27-26(30)31-14-25(34-27)19-9-17(2)23-7-8-35(3)15-20(23)10-19;1-14-7-15(8-16-12-33(2)6-5-19(14)16)22-11-29-23(28)24(31-22)34-13-17(10-30-34)25(35)32-21-4-3-18(26)9-20(21)27;1-4-32-8-6-25-23(31)18-11-27-30(14-18)22-21(24)26-12-20(28-22)16-9-15(2)19-5-7-29(3)13-17(19)10-16/h2*5-6,9-11,13-14,16H,4,7-8,12,15H2,1-3H3,(H2,30,31)(H,32,37);3-4,7-11,13H,5-6,12H2,1-2H3,(H2,28,29)(H,32,35);9-12,14H,4-8,13H2,1-3H3,(H2,24,26)(H,25,31).

What are the key properties of bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide?

bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide has a molecular weight of 1991.59 g/mol, XLogP of 14.61, 25 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-ethoxyphenyl)methyl]pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-ethoxyethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167603139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).