5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride

C23H32ClN7O — CID 155772539

IUPAC5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
SMILESCN(c1ncc(-c2ccc(-c3cn(C)cn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.Cl
InChIInChI=1S/C23H31N7O.ClH/c1-22(2)10-16(11-23(3,4)28-22)30(6)21-24-12-18(26-27-21)17-8-7-15(9-20(17)31)19-13-29(5)14-25-19;/h7-9,12-14,16,28,31H,10-11H2,1-6H3;1H
InChIKeyRITBTHZJBQZWAR-UHFFFAOYSA-N
MW458.01 g/mol
LogP3.81
Rot. Bonds4

About 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride

5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride (PubChem CID 155772539) has the molecular formula C23H32ClN7O and a molecular weight of 458.01 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
PubChem CID155772539
Molecular FormulaC23H32ClN7O
Molecular Weight458.01 g/mol
Exact Mass457.24
IUPAC Name5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
SMILESCN(c1ncc(-c2ccc(-c3cn(C)cn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.Cl
InChIInChI=1S/C23H31N7O.ClH/c1-22(2)10-16(11-23(3,4)28-22)30(6)21-24-12-18(26-27-21)17-8-7-15(9-20(17)31)19-13-29(5)14-25-19;/h7-9,12-14,16,28,31H,10-11H2,1-6H3;1H
InChIKeyRITBTHZJBQZWAR-UHFFFAOYSA-N
XLogP3.81
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride?
The IUPAC name of 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride (CID 155772539) is 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride?
The canonical SMILES for 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride is CN(c1ncc(-c2ccc(-c3cn(C)cn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.Cl.
What is the InChIKey of 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride?
The InChIKey is RITBTHZJBQZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O.ClH/c1-22(2)10-16(11-23(3,4)28-22)30(6)21-24-12-18(26-27-21)17-8-7-15(9-20(17)31)19-13-29(5)14-25-19;/h7-9,12-14,16,28,31H,10-11H2,1-6H3;1H.
What are the key properties of 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride?
5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride has a molecular weight of 458.01 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride is sourced from PubChem (CID 155772539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).