1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C141H172N42O12 — CID 167533057

About 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 167533057) has the molecular formula C141H172N42O12 and a molecular weight of 2647.21 g/mol. Its IUPAC name is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
• PubChem CID: 167533057
• Molecular Formula: C141H172N42O12
• Molecular Weight: 2647.21 g/mol
• Exact Mass: 2645.41
• IUPAC Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
• SMILES: Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CC(C)(O)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CC(O)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC(C)(C)CO)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4CCC(C)(O)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4CCC(C)(O)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCCO)cn3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/2C26H33N7O2.C23H27N7O2.C23H29N7O2.C22H25N7O2.C21H25N7O2/c2*1-16-10-17(11-18-14-32(3)9-6-21(16)18)22-13-28-23(27)24(31-22)33-15-19(12-29-33)25(34)30-20-4-7-26(2,35)8-5-20;1-14-6-15(7-16-10-28(3)5-4-18(14)16)19-9-25-20(24)21(27-19)30-11-17(8-26-30)22(31)29-12-23(2,32)13-29;1-14-7-15(8-16-11-29(4)6-5-18(14)16)19-10-25-20(24)21(27-19)30-12-17(9-26-30)22(32)28-23(2,3)13-31;1-13-5-14(6-15-9-27(2)4-3-18(13)15)19-8-24-20(23)21(26-19)29-10-16(7-25-29)22(31)28-11-17(30)12-28;1-13-7-14(8-15-11-27(2)5-3-17(13)15)18-10-24-19(22)20(26-18)28-12-16(9-25-28)21(30)23-4-6-29/h2*10-13,15,20,35H,4-9,14H2,1-3H3,(H2,27,28)(H,30,34);6-9,11,32H,4-5,10,12-13H2,1-3H3,(H2,24,25);7-10,12,31H,5-6,11,13H2,1-4H3,(H2,24,25)(H,28,32);5-8,10,17,30H,3-4,9,11-12H2,1-2H3,(H2,23,24);7-10,12,29H,3-6,11H2,1-2H3,(H2,22,24)(H,23,30)
• InChIKey: AFOKZQHKUNKQPU-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 715.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 48
• Rotatable Bonds: 24
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2647.21
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	48

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-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The IUPAC name of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 167533057) is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

What is the SMILES notation for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The canonical SMILES for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CC(C)(O)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CC(O)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC(C)(C)CO)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4CCC(C)(O)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NC4CCC(C)(O)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCCO)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-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The InChIKey is AFOKZQHKUNKQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H33N7O2.C23H27N7O2.C23H29N7O2.C22H25N7O2.C21H25N7O2/c2*1-16-10-17(11-18-14-32(3)9-6-21(16)18)22-13-28-23(27)24(31-22)33-15-19(12-29-33)25(34)30-20-4-7-26(2,35)8-5-20;1-14-6-15(7-16-10-28(3)5-4-18(14)16)19-9-25-20(24)21(27-19)30-11-17(8-26-30)22(31)29-12-23(2,32)13-29;1-14-7-15(8-16-11-29(4)6-5-18(14)16)19-10-25-20(24)21(27-19)30-12-17(9-26-30)22(32)28-23(2,3)13-31;1-13-5-14(6-15-9-27(2)4-3-18(13)15)19-8-24-20(23)21(26-19)29-10-16(7-25-29)22(31)28-11-17(30)12-28;1-13-7-14(8-15-11-27(2)5-3-17(13)15)18-10-24-19(22)20(26-18)28-12-16(9-25-28)21(30)23-4-6-29/h2*10-13,15,20,35H,4-9,14H2,1-3H3,(H2,27,28)(H,30,34);6-9,11,32H,4-5,10,12-13H2,1-3H3,(H2,24,25);7-10,12,31H,5-6,11,13H2,1-4H3,(H2,24,25)(H,28,32);5-8,10,17,30H,3-4,9,11-12H2,1-2H3,(H2,23,24);7-10,12,29H,3-6,11H2,1-2H3,(H2,22,24)(H,23,30).

What are the key properties of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 2647.21 g/mol, XLogP of 10.34, 24 rotatable bonds, 16 hydrogen bond donors, and 48 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-(2-hydroxyethyl)pyrazole-4-carboxamide;bis(1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide);1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 167533057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).