[4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H27N5O2 — CID 135962690

IUPAC[4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-c2ccc3c(-c4ccc(C(=O)N5CCN(C)CC5)cc4)[nH]nc3n2)cc(C)c1O
InChIInChI=1S/C26H27N5O2/c1-16-14-20(15-17(2)24(16)32)22-9-8-21-23(28-29-25(21)27-22)18-4-6-19(7-5-18)26(33)31-12-10-30(3)11-13-31/h4-9,14-15,32H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyHYMXHERYLJXEIT-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.00
Rot. Bonds3

About [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135962690) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135962690
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name[4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-c2ccc3c(-c4ccc(C(=O)N5CCN(C)CC5)cc4)[nH]nc3n2)cc(C)c1O
InChIInChI=1S/C26H27N5O2/c1-16-14-20(15-17(2)24(16)32)22-9-8-21-23(28-29-25(21)27-22)18-4-6-19(7-5-18)26(33)31-12-10-30(3)11-13-31/h4-9,14-15,32H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyHYMXHERYLJXEIT-UHFFFAOYSA-N
XLogP4.00
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 135962690) is [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(-c2ccc3c(-c4ccc(C(=O)N5CCN(C)CC5)cc4)[nH]nc3n2)cc(C)c1O.
What is the InChIKey of [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HYMXHERYLJXEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16-14-20(15-17(2)24(16)32)22-9-8-21-23(28-29-25(21)27-22)18-4-6-19(7-5-18)26(33)31-12-10-30(3)11-13-31/h4-9,14-15,32H,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 441.54 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-hydroxy-3,5-dimethylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135962690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).