6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

C25H25ClN6O — CID 162305633

IUPAC6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
SMILESCc1cc(O)ccc1-c1nc2n[nH]c(C)c2c(-c2ccc(N3CCNCC3)cc2)c1C#N.Cl
InChIInChI=1S/C25H24N6O.ClH/c1-15-13-19(32)7-8-20(15)24-21(14-26)23(22-16(2)29-30-25(22)28-24)17-3-5-18(6-4-17)31-11-9-27-10-12-31;/h3-8,13,27,32H,9-12H2,1-2H3,(H,28,29,30);1H
InChIKeyBXLRQBFGSFQOEK-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.32
Rot. Bonds3

About 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 162305633) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
PubChem CID162305633
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
SMILESCc1cc(O)ccc1-c1nc2n[nH]c(C)c2c(-c2ccc(N3CCNCC3)cc2)c1C#N.Cl
InChIInChI=1S/C25H24N6O.ClH/c1-15-13-19(32)7-8-20(15)24-21(14-26)23(22-16(2)29-30-25(22)28-24)17-3-5-18(6-4-17)31-11-9-27-10-12-31;/h3-8,13,27,32H,9-12H2,1-2H3,(H,28,29,30);1H
InChIKeyBXLRQBFGSFQOEK-UHFFFAOYSA-N
XLogP4.32
TPSA100.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-amino-2-fluorophenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162305514
6-(2,3-difluorophenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160622241
6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162312218
6-(2,5-difluorophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160615693
6-(4-hydroxy-2-methylphenyl)-3-methyl-4-[(2S)-2-(piperazine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 136927821
6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160983720
6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 118137064
6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 158096616
6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162323656
3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160922369
1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine
CID 88933067
3-methyl-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530624

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The IUPAC name of 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (CID 162305633) is 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The canonical SMILES for 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is Cc1cc(O)ccc1-c1nc2n[nH]c(C)c2c(-c2ccc(N3CCNCC3)cc2)c1C#N.Cl.
What is the InChIKey of 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The InChIKey is BXLRQBFGSFQOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.ClH/c1-15-13-19(32)7-8-20(15)24-21(14-26)23(22-16(2)29-30-25(22)28-24)17-3-5-18(6-4-17)31-11-9-27-10-12-31;/h3-8,13,27,32H,9-12H2,1-2H3,(H,28,29,30);1H.
What are the key properties of 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 460.97 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 162305633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).