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

C81H91Cl2FN22O4 — CID 167616599

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

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide (PubChem CID 167616599) has the molecular formula C81H91Cl2FN22O4 and a molecular weight of 1526.67 g/mol. Its IUPAC name is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
• PubChem CID: 167616599
• Molecular Formula: C81H91Cl2FN22O4
• Molecular Weight: 1526.67 g/mol
• Exact Mass: 1524.70
• IUPAC Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
• SMILES: CCOc1ccc(C(C)NC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)c(Cl)c1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N(C)CCN4CCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCc4ccc(F)cc4Cl)cn3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C29H32ClN7O2.C26H25ClFN7O.C26H34N8O/c1-5-39-22-6-7-24(25(30)12-22)18(3)34-29(38)21-13-33-37(16-21)28-27(31)32-14-26(35-28)19-10-17(2)23-8-9-36(4)15-20(23)11-19;1-15-7-17(8-18-13-34(2)6-5-21(15)18)23-12-30-24(29)25(33-23)35-14-19(11-32-35)26(36)31-10-16-3-4-20(28)9-22(16)27;1-18-12-19(13-20-16-31(2)9-6-22(18)20)23-15-28-24(27)25(30-23)34-17-21(14-29-34)26(35)32(3)10-11-33-7-4-5-8-33/h6-7,10-14,16,18H,5,8-9,15H2,1-4H3,(H2,31,32)(H,34,38);3-4,7-9,11-12,14H,5-6,10,13H2,1-2H3,(H2,29,30)(H,31,36);12-15,17H,4-11,16H2,1-3H3,(H2,27,28)
• InChIKey: LVHNEVSSJVLDHH-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 309.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.67
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide (CID 167616599) is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide is CCOc1ccc(C(C)NC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)c(Cl)c1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N(C)CCN4CCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCc4ccc(F)cc4Cl)cn3)n2)cc2c1CCN(C)C2.

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

The InChIKey is LVHNEVSSJVLDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O2.C26H25ClFN7O.C26H34N8O/c1-5-39-22-6-7-24(25(30)12-22)18(3)34-29(38)21-13-33-37(16-21)28-27(31)32-14-26(35-28)19-10-17(2)23-8-9-36(4)15-20(23)11-19;1-15-7-17(8-18-13-34(2)6-5-21(15)18)23-12-30-24(29)25(33-23)35-14-19(11-32-35)26(36)31-10-16-3-4-20(28)9-22(16)27;1-18-12-19(13-20-16-31(2)9-6-22(18)20)23-15-28-24(27)25(30-23)34-17-21(14-29-34)26(35)32(3)10-11-33-7-4-5-8-33/h6-7,10-14,16,18H,5,8-9,15H2,1-4H3,(H2,31,32)(H,34,38);3-4,7-9,11-12,14H,5-6,10,13H2,1-2H3,(H2,29,30)(H,31,36);12-15,17H,4-11,16H2,1-3H3,(H2,27,28).

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

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide has a molecular weight of 1526.67 g/mol, XLogP of 11.06, 18 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(2-chloro-4-ethoxyphenyl)ethyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[(2-chloro-4-fluorophenyl)methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167616599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).