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

C20H24FN5O — CID 137160576

IUPAC4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(CN3CC(C)NCC3C)c12
InChIInChI=1S/C20H24FN5O/c1-11-9-26(12(2)8-22-11)10-14-6-18(16-5-4-15(27)7-17(16)21)23-20-19(14)13(3)24-25-20/h4-7,11-12,22,27H,8-10H2,1-3H3,(H,23,24,25)
InChIKeyCWPUTLRNSDNSNM-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.96
Rot. Bonds3

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

4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol (PubChem CID 137160576) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol
PubChem CID137160576
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(CN3CC(C)NCC3C)c12
InChIInChI=1S/C20H24FN5O/c1-11-9-26(12(2)8-22-11)10-14-6-18(16-5-4-15(27)7-17(16)21)23-20-19(14)13(3)24-25-20/h4-7,11-12,22,27H,8-10H2,1-3H3,(H,23,24,25)
InChIKeyCWPUTLRNSDNSNM-UHFFFAOYSA-N
XLogP2.96
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
The IUPAC name of 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol (CID 137160576) is 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol.
What is the SMILES notation for 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
The canonical SMILES for 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol is Cc1[nH]nc2nc(-c3ccc(O)cc3F)cc(CN3CC(C)NCC3C)c12.
What is the InChIKey of 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
The InChIKey is CWPUTLRNSDNSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-11-9-26(12(2)8-22-11)10-14-6-18(16-5-4-15(27)7-17(16)21)23-20-19(14)13(3)24-25-20/h4-7,11-12,22,27H,8-10H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol?
4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol has a molecular weight of 369.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-dimethylpiperazin-1-yl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol is sourced from PubChem (CID 137160576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).