1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[[1-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide

C129H150N40O5 — CID 167533439

About 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[[1-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[[1-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide (PubChem CID 167533439) has the molecular formula C129H150N40O5 and a molecular weight of 2340.89 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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide
• PubChem CID: 167533439
• Molecular Formula: C129H150N40O5
• Molecular Weight: 2340.89 g/mol
• Exact Mass: 2339.27
• IUPAC Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[[1-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide
• SMILES: Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC(C)(C)CC#N)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4(CC#N)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4(CC#N)CCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4(CC#N)CCCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCC4(CC#N)CCCCC4)cn3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C28H34N8O.C27H32N8O.C26H30N8O.C24H26N8O.C24H28N8O/c1-19-12-20(13-21-16-35(2)11-6-23(19)21)24-15-31-25(30)26(34-24)36-17-22(14-33-36)27(37)32-18-28(9-10-29)7-4-3-5-8-28;1-18-12-19(13-20-16-34(2)11-6-22(18)20)23-15-30-24(29)25(32-23)35-17-21(14-31-35)26(36)33-27(9-10-28)7-4-3-5-8-27;1-17-11-18(12-19-15-33(2)10-5-21(17)19)22-14-29-23(28)24(31-22)34-16-20(13-30-34)25(35)32-26(8-9-27)6-3-4-7-26;1-15-9-16(10-17-13-31(2)8-3-19(15)17)20-12-27-21(26)22(29-20)32-14-18(11-28-32)23(33)30-24(4-5-24)6-7-25;1-15-9-16(10-17-13-31(4)8-5-19(15)17)20-12-27-21(26)22(29-20)32-14-18(11-28-32)23(33)30-24(2,3)6-7-25/h12-15,17H,3-9,11,16,18H2,1-2H3,(H2,30,31)(H,32,37);12-15,17H,3-9,11,16H2,1-2H3,(H2,29,30)(H,33,36);11-14,16H,3-8,10,15H2,1-2H3,(H2,28,29)(H,32,35);9-12,14H,3-6,8,13H2,1-2H3,(H2,26,27)(H,30,33);9-12,14H,5-6,8,13H2,1-4H3,(H2,26,27)(H,30,33)
• InChIKey: AGSIMLBCDZKPOO-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 628.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.89
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide (CID 167533439) is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[[1-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide is Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC(C)(C)CC#N)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4(CC#N)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4(CC#N)CCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4(CC#N)CCCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCC4(CC#N)CCCCC4)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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide?

The InChIKey is AGSIMLBCDZKPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O.C27H32N8O.C26H30N8O.C24H26N8O.C24H28N8O/c1-19-12-20(13-21-16-35(2)11-6-23(19)21)24-15-31-25(30)26(34-24)36-17-22(14-33-36)27(37)32-18-28(9-10-29)7-4-3-5-8-28;1-18-12-19(13-20-16-34(2)11-6-22(18)20)23-15-30-24(29)25(32-23)35-17-21(14-31-35)26(36)33-27(9-10-28)7-4-3-5-8-27;1-17-11-18(12-19-15-33(2)10-5-21(17)19)22-14-29-23(28)24(31-22)34-16-20(13-30-34)25(35)32-26(8-9-27)6-3-4-7-26;1-15-9-16(10-17-13-31(2)8-3-19(15)17)20-12-27-21(26)22(29-20)32-14-18(11-28-32)23(33)30-24(4-5-24)6-7-25;1-15-9-16(10-17-13-31(4)8-5-19(15)17)20-12-27-21(26)22(29-20)32-14-18(11-28-32)23(33)30-24(2,3)6-7-25/h12-15,17H,3-9,11,16,18H2,1-2H3,(H2,30,31)(H,32,37);12-15,17H,3-9,11,16H2,1-2H3,(H2,29,30)(H,33,36);11-14,16H,3-8,10,15H2,1-2H3,(H2,28,29)(H,32,35);9-12,14H,3-6,8,13H2,1-2H3,(H2,26,27)(H,30,33);9-12,14H,5-6,8,13H2,1-4H3,(H2,26,27)(H,30,33).

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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide?

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[[1-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide has a molecular weight of 2340.89 g/mol, XLogP of 15.53, 26 rotatable bonds, 10 hydrogen bond donors, and 40 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-(cyanomethyl)cyclohexyl]methyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclohexyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopentyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[1-(cyanomethyl)cyclopropyl]pyrazole-4-carboxamide;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-cyano-2-methylpropan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 167533439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).