3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C25H24FN7O2 — CID 72694739

IUPAC3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cncn4C)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H24FN7O2/c1-15(2)33-25-22(24(27)29-13-30-25)23(31-33)16-4-6-19(7-5-16)35-21-9-17(26)8-20(10-21)34-12-18-11-28-14-32(18)3/h4-11,13-15H,12H2,1-3H3,(H2,27,29,30)
InChIKeyAQLUXEUWPSEILZ-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.90
Rot. Bonds7

About 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694739) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694739
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cncn4C)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H24FN7O2/c1-15(2)33-25-22(24(27)29-13-30-25)23(31-33)16-4-6-19(7-5-16)35-21-9-17(26)8-20(10-21)34-12-18-11-28-14-32(18)3/h4-11,13-15H,12H2,1-3H3,(H2,27,29,30)
InChIKeyAQLUXEUWPSEILZ-UHFFFAOYSA-N
XLogP4.90
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72694739) is 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cncn4C)c3)cc2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AQLUXEUWPSEILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-15(2)33-25-22(24(27)29-13-30-25)23(31-33)16-4-6-19(7-5-16)35-21-9-17(26)8-20(10-21)34-12-18-11-28-14-32(18)3/h4-11,13-15H,12H2,1-3H3,(H2,27,29,30).
What are the key properties of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 473.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).