2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone

C26H27N5O2 — CID 136622575

IUPAC2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)cc(C(=O)CN3CCNC(Cc4ccccc4)C3)c12
InChIInChI=1S/C26H27N5O2/c1-17-25-22(14-23(28-26(25)30-29-17)19-7-9-21(32)10-8-19)24(33)16-31-12-11-27-20(15-31)13-18-5-3-2-4-6-18/h2-10,14,20,27,32H,11-13,15-16H2,1H3,(H,28,29,30)
InChIKeyGOYFICNIRDTQMW-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.34
Rot. Bonds6

About 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone

2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone (PubChem CID 136622575) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone
PubChem CID136622575
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)cc(C(=O)CN3CCNC(Cc4ccccc4)C3)c12
InChIInChI=1S/C26H27N5O2/c1-17-25-22(14-23(28-26(25)30-29-17)19-7-9-21(32)10-8-19)24(33)16-31-12-11-27-20(15-31)13-18-5-3-2-4-6-18/h2-10,14,20,27,32H,11-13,15-16H2,1H3,(H,28,29,30)
InChIKeyGOYFICNIRDTQMW-UHFFFAOYSA-N
XLogP3.34
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507830
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 136508146
(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507977
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone
CID 136508011
6-(4-hydroxyphenyl)-3-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591864
6-(4-hydroxyphenyl)-3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591877
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(3-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136507888
(2,2-dimethylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508078
4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 136623217
[2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507911
[(2S)-2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508063
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136507887

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone?
The IUPAC name of 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone (CID 136622575) is 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone?
The canonical SMILES for 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone is Cc1[nH]nc2nc(-c3ccc(O)cc3)cc(C(=O)CN3CCNC(Cc4ccccc4)C3)c12.
What is the InChIKey of 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone?
The InChIKey is GOYFICNIRDTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-25-22(14-23(28-26(25)30-29-17)19-7-9-21(32)10-8-19)24(33)16-31-12-11-27-20(15-31)13-18-5-3-2-4-6-18/h2-10,14,20,27,32H,11-13,15-16H2,1H3,(H,28,29,30).
What are the key properties of 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone?
2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 136622575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).