N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)

C99H128N26O10S2 — CID 167637291

About N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)

N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol) (PubChem CID 167637291) has the molecular formula C99H128N26O10S2 and a molecular weight of 1906.42 g/mol. Its IUPAC name is N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol).

Molecular Properties

• Compound Name: N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)
• PubChem CID: 167637291
• Molecular Formula: C99H128N26O10S2
• Molecular Weight: 1906.42 g/mol
• Exact Mass: 1904.97
• IUPAC Name: N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)
• SMILES: CCS(=O)(=O)NC1CC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C1.CCS(=O)(=O)NC1CCC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C1.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCC(C)(O)CC4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCC(C)(O)CC4)c3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C25H33N7O3S.2C25H32N6O2.C24H31N7O3S/c1-4-36(33,34)30-19-5-6-20(11-19)32-15-21(12-28-32)35-25-24(26)27-13-23(29-25)17-9-16(2)22-7-8-31(3)14-18(22)10-17;2*1-16-10-17(11-18-14-30(3)9-6-21(16)18)22-13-27-23(26)24(29-22)33-20-12-28-31(15-20)19-4-7-25(2,32)8-5-19;1-4-35(32,33)29-18-9-19(10-18)31-14-20(11-27-31)34-24-23(25)26-12-22(28-24)16-7-15(2)21-5-6-30(3)13-17(21)8-16/h9-10,12-13,15,19-20,30H,4-8,11,14H2,1-3H3,(H2,26,27);2*10-13,15,19,32H,4-9,14H2,1-3H3,(H2,26,27);7-8,11-12,14,18-19,29H,4-6,9-10,13H2,1-3H3,(H2,25,26)
• InChIKey: OQUITKLRQKRJDS-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 461.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.42
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)?

The IUPAC name of N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol) (CID 167637291) is N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol).

What is the SMILES notation for N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)?

The canonical SMILES for N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol) is CCS(=O)(=O)NC1CC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C1.CCS(=O)(=O)NC1CCC(n2cc(Oc3nc(-c4cc(C)c5c(c4)CN(C)CC5)cnc3N)cn2)C1.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCC(C)(O)CC4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCC(C)(O)CC4)c3)n2)cc2c1CCN(C)C2.

What is the InChIKey of N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)?

The InChIKey is OQUITKLRQKRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S.2C25H32N6O2.C24H31N7O3S/c1-4-36(33,34)30-19-5-6-20(11-19)32-15-21(12-28-32)35-25-24(26)27-13-23(29-25)17-9-16(2)22-7-8-31(3)14-18(22)10-17;2*1-16-10-17(11-18-14-30(3)9-6-21(16)18)22-13-27-23(26)24(29-22)33-20-12-28-31(15-20)19-4-7-25(2,32)8-5-19;1-4-35(32,33)29-18-9-19(10-18)31-14-20(11-27-31)34-24-23(25)26-12-22(28-24)16-7-15(2)21-5-6-30(3)13-17(21)8-16/h9-10,12-13,15,19-20,30H,4-8,11,14H2,1-3H3,(H2,26,27);2*10-13,15,19,32H,4-9,14H2,1-3H3,(H2,26,27);7-8,11-12,14,18-19,29H,4-6,9-10,13H2,1-3H3,(H2,25,26).

What are the key properties of N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol)?

N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol) has a molecular weight of 1906.42 g/mol, XLogP of 13.45, 22 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclobutyl]ethanesulfonamide;N-[3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]cyclopentyl]ethanesulfonamide;bis(4-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-1-methylcyclohexan-1-ol) is sourced from PubChem (CID 167637291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).