3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine

C23H24FN5O2 — CID 121241441

IUPAC3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1c(N2CCN(C)CC2)ccc(F)c1-c1[nH]nc2ncc(-c3ccc(C)o3)cc12
InChIInChI=1S/C23H24FN5O2/c1-14-4-7-19(31-14)15-12-16-21(26-27-23(16)25-13-15)20-17(24)5-6-18(22(20)30-3)29-10-8-28(2)9-11-29/h4-7,12-13H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyITLKYLVNTUOJDT-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.09
Rot. Bonds4

About 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine

3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 121241441) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID121241441
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1c(N2CCN(C)CC2)ccc(F)c1-c1[nH]nc2ncc(-c3ccc(C)o3)cc12
InChIInChI=1S/C23H24FN5O2/c1-14-4-7-19(31-14)15-12-16-21(26-27-23(16)25-13-15)20-17(24)5-6-18(22(20)30-3)29-10-8-28(2)9-11-29/h4-7,12-13H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyITLKYLVNTUOJDT-UHFFFAOYSA-N
XLogP4.09
TPSA70.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 121241441) is 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine is COc1c(N2CCN(C)CC2)ccc(F)c1-c1[nH]nc2ncc(-c3ccc(C)o3)cc12.
What is the InChIKey of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ITLKYLVNTUOJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-14-4-7-19(31-14)15-12-16-21(26-27-23(16)25-13-15)20-17(24)5-6-18(22(20)30-3)29-10-8-28(2)9-11-29/h4-7,12-13H,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 421.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-(5-methylfuran-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 121241441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).