1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride

C24H33Cl2N7O2 — CID 139536425

About 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride

1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride (PubChem CID 139536425) has the molecular formula C24H33Cl2N7O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride
• PubChem CID: 139536425
• Molecular Formula: C24H33Cl2N7O2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride
• SMILES: CC(=O)c1cnn(-c2ccc(-c3cnc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)c1.Cl.Cl
• InChI: InChI=1S/C24H31N7O2.2ClH/c1-15(32)16-12-26-31(14-16)17-7-8-19(21(33)9-17)20-13-25-22(28-27-20)30(6)18-10-23(2,3)29-24(4,5)11-18;;/h7-9,12-14,18,29,33H,10-11H2,1-6H3;2*1H
• InChIKey: QBFIYMLATFUYIN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride?

The IUPAC name of 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride (CID 139536425) is 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride.

What is the SMILES notation for 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride?

The canonical SMILES for 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride is CC(=O)c1cnn(-c2ccc(-c3cnc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)c1.Cl.Cl.

What is the InChIKey of 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride?

The InChIKey is QBFIYMLATFUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2.2ClH/c1-15(32)16-12-26-31(14-16)17-7-8-19(21(33)9-17)20-13-25-22(28-27-20)30(6)18-10-23(2,3)29-24(4,5)11-18;;/h7-9,12-14,18,29,33H,10-11H2,1-6H3;2*1H.

What are the key properties of 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride?

1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride has a molecular weight of 522.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 139536425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).