3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C28H28FN7O3 — CID 90075631

IUPAC3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28FN7O3/c1-2-35-17-31-14-21(35)15-38-23-11-19(29)12-24(13-23)39-22-5-3-18(4-6-22)26-25-27(30)32-16-33-28(25)36(34-26)20-7-9-37-10-8-20/h3-6,11-14,16-17,20H,2,7-10,15H2,1H3,(H2,30,32,33)
InChIKeySLQDERRYXSURCY-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.15
Rot. Bonds8

About 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075631) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90075631
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28FN7O3/c1-2-35-17-31-14-21(35)15-38-23-11-19(29)12-24(13-23)39-22-5-3-18(4-6-22)26-25-27(30)32-16-33-28(25)36(34-26)20-7-9-37-10-8-20/h3-6,11-14,16-17,20H,2,7-10,15H2,1H3,(H2,30,32,33)
InChIKeySLQDERRYXSURCY-UHFFFAOYSA-N
XLogP5.15
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90075631) is 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SLQDERRYXSURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-2-35-17-31-14-21(35)15-38-23-11-19(29)12-24(13-23)39-22-5-3-18(4-6-22)26-25-27(30)32-16-33-28(25)36(34-26)20-7-9-37-10-8-20/h3-6,11-14,16-17,20H,2,7-10,15H2,1H3,(H2,30,32,33).
What are the key properties of 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 529.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).