3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C28H28FN7O3 — CID 72695053

IUPAC3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C
InChIInChI=1S/C28H28FN7O3/c1-17-31-14-21(35(17)2)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/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(H2,30,32,33)
InChIKeyBOJUFXJRIMCGPE-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.98
Rot. Bonds7

About 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695053) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695053
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C
InChIInChI=1S/C28H28FN7O3/c1-17-31-14-21(35(17)2)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/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(H2,30,32,33)
InChIKeyBOJUFXJRIMCGPE-UHFFFAOYSA-N
XLogP4.98
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695053) is 3-[4-[3-[(2,3-dimethylimidazol-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-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)n1C.
What is the InChIKey of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BOJUFXJRIMCGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-17-31-14-21(35(17)2)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/h3-6,11-14,16,20H,7-10,15H2,1-2H3,(H2,30,32,33).
What are the key properties of 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-[(2,3-dimethylimidazol-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 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).