4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol

C24H32FN5O — CID 136623253

IUPAC4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol
SMILESCCC1(CC)CN(Cc2cc(-c3ccc(O)cc3F)nc3n[nH]c(C)c23)C(C)(C)CN1
InChIInChI=1S/C24H32FN5O/c1-6-24(7-2)14-30(23(4,5)13-26-24)12-16-10-20(18-9-8-17(31)11-19(18)25)27-22-21(16)15(3)28-29-22/h8-11,26,31H,6-7,12-14H2,1-5H3,(H,27,28,29)
InChIKeyLMYAKUYIBODKCA-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.52
Rot. Bonds5

About 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol

4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol (PubChem CID 136623253) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol
PubChem CID136623253
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol
SMILESCCC1(CC)CN(Cc2cc(-c3ccc(O)cc3F)nc3n[nH]c(C)c23)C(C)(C)CN1
InChIInChI=1S/C24H32FN5O/c1-6-24(7-2)14-30(23(4,5)13-26-24)12-16-10-20(18-9-8-17(31)11-19(18)25)27-22-21(16)15(3)28-29-22/h8-11,26,31H,6-7,12-14H2,1-5H3,(H,27,28,29)
InChIKeyLMYAKUYIBODKCA-UHFFFAOYSA-N
XLogP4.52
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
The IUPAC name of 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol (CID 136623253) is 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol.
What is the SMILES notation for 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
The canonical SMILES for 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol is CCC1(CC)CN(Cc2cc(-c3ccc(O)cc3F)nc3n[nH]c(C)c23)C(C)(C)CN1.
What is the InChIKey of 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
The InChIKey is LMYAKUYIBODKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-6-24(7-2)14-30(23(4,5)13-26-24)12-16-10-20(18-9-8-17(31)11-19(18)25)27-22-21(16)15(3)28-29-22/h8-11,26,31H,6-7,12-14H2,1-5H3,(H,27,28,29).
What are the key properties of 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol has a molecular weight of 425.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5,5-diethyl-2,2-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol is sourced from PubChem (CID 136623253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).