1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

C76H99N25O3 — CID 167607582

About 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 167607582) has the molecular formula C76H99N25O3 and a molecular weight of 1410.80 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-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]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-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
• PubChem CID: 167607582
• Molecular Formula: C76H99N25O3
• Molecular Weight: 1410.80 g/mol
• Exact Mass: 1409.84
• IUPAC Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
• SMILES: CCN1CCN(CCNC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)CC1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCCN4CCN(C(C)C)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(CCC#N)c3)n2)cc2c1CN(C)CC2
• InChI: InChI=1S/C28H39N9O.C27H37N9O.C21H23N7O/c1-19(2)36-11-9-35(10-12-36)8-6-30-28(38)23-15-32-37(18-23)27-26(29)31-16-25(33-27)21-13-20(3)24-5-7-34(4)17-22(24)14-21;1-4-34-9-11-35(12-10-34)8-6-29-27(37)22-15-31-36(18-22)26-25(28)30-16-24(32-26)20-13-19(2)23-5-7-33(3)17-21(23)14-20;1-14-8-16(9-15-4-7-27(2)13-18(14)15)19-11-24-20(23)21(26-19)29-17-10-25-28(12-17)6-3-5-22/h13-16,18-19H,5-12,17H2,1-4H3,(H2,29,31)(H,30,38);13-16,18H,4-12,17H2,1-3H3,(H2,28,30)(H,29,37);8-12H,3-4,6-7,13H2,1-2H3,(H2,23,24)
• InChIKey: KPBFNGNBAXPKLH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 322.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.80
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]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-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (CID 167607582) is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]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-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]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-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is CCN1CCN(CCNC(=O)c2cnn(-c3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)c2)CC1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)NCCN4CCN(C(C)C)CC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(CCC#N)c3)n2)cc2c1CN(C)CC2.

What is the InChIKey of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?

The InChIKey is KPBFNGNBAXPKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O.C27H37N9O.C21H23N7O/c1-19(2)36-11-9-35(10-12-36)8-6-30-28(38)23-15-32-37(18-23)27-26(29)31-16-25(33-27)21-13-20(3)24-5-7-34(4)17-22(24)14-21;1-4-34-9-11-35(12-10-34)8-6-29-27(37)22-15-31-36(18-22)26-25(28)30-16-24(32-26)20-13-19(2)23-5-7-33(3)17-21(23)14-20;1-14-8-16(9-15-4-7-27(2)13-18(14)15)19-11-24-20(23)21(26-19)29-17-10-25-28(12-17)6-3-5-22/h13-16,18-19H,5-12,17H2,1-4H3,(H2,29,31)(H,30,38);13-16,18H,4-12,17H2,1-3H3,(H2,28,30)(H,29,37);8-12H,3-4,6-7,13H2,1-2H3,(H2,23,24).

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-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 1410.80 g/mol, XLogP of 6.46, 19 rotatable bonds, 5 hydrogen bond donors, and 26 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-(4-ethylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide;3-[4-[3-amino-6-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazin-2-yl]oxypyrazol-1-yl]propanenitrile;1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167607582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).