3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C21H27FN6O — CID 67949825

IUPAC3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOC(C)(C(C)C)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C21H27FN6O/c1-13(2)21(3,29-4)16-12-28(11-10-23-16)17-8-7-15(22)19(25-17)18-14-6-5-9-24-20(14)27-26-18/h5-9,13,16,23H,10-12H2,1-4H3,(H,24,26,27)
InChIKeyPXRPXQKBRGMQJJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.00
Rot. Bonds5

About 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 67949825) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID67949825
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOC(C)(C(C)C)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C21H27FN6O/c1-13(2)21(3,29-4)16-12-28(11-10-23-16)17-8-7-15(22)19(25-17)18-14-6-5-9-24-20(14)27-26-18/h5-9,13,16,23H,10-12H2,1-4H3,(H,24,26,27)
InChIKeyPXRPXQKBRGMQJJ-UHFFFAOYSA-N
XLogP3.00
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 67949825) is 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is COC(C)(C(C)C)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.
What is the InChIKey of 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is PXRPXQKBRGMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-13(2)21(3,29-4)16-12-28(11-10-23-16)17-8-7-15(22)19(25-17)18-14-6-5-9-24-20(14)27-26-18/h5-9,13,16,23H,10-12H2,1-4H3,(H,24,26,27).
What are the key properties of 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 398.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-6-[3-(2-methoxy-3-methylbutan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 67949825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).