3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C28H28FN7O2 — CID 90075626

IUPAC3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1CCc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28FN7O2/c1-35-17-31-15-22(35)5-2-18-12-20(29)14-24(13-18)38-23-6-3-19(4-7-23)26-25-27(30)32-16-33-28(25)36(34-26)21-8-10-37-11-9-21/h3-4,6-7,12-17,21H,2,5,8-11H2,1H3,(H2,30,32,33)
InChIKeyFZIPGNSEADOEBH-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.88
Rot. Bonds7

About 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075626) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90075626
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1CCc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28FN7O2/c1-35-17-31-15-22(35)5-2-18-12-20(29)14-24(13-18)38-23-6-3-19(4-7-23)26-25-27(30)32-16-33-28(25)36(34-26)21-8-10-37-11-9-21/h3-4,6-7,12-17,21H,2,5,8-11H2,1H3,(H2,30,32,33)
InChIKeyFZIPGNSEADOEBH-UHFFFAOYSA-N
XLogP4.88
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.88
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-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90075626) is 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cncc1CCc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FZIPGNSEADOEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-35-17-31-15-22(35)5-2-18-12-20(29)14-24(13-18)38-23-6-3-19(4-7-23)26-25-27(30)32-16-33-28(25)36(34-26)21-8-10-37-11-9-21/h3-4,6-7,12-17,21H,2,5,8-11H2,1H3,(H2,30,32,33).
What are the key properties of 3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 513.58 g/mol, XLogP of 4.88, 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-[2-(3-methylimidazol-4-yl)ethyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).