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

C33H30FN7O3 — CID 72694641

IUPAC3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C33H30FN7O3/c34-24-14-28(43-19-26-17-36-21-40(26)18-22-4-2-1-3-5-22)16-29(15-24)44-27-8-6-23(7-9-27)31-30-32(35)37-20-38-33(30)41(39-31)25-10-12-42-13-11-25/h1-9,14-17,20-21,25H,10-13,18-19H2,(H2,35,37,38)
InChIKeyMCJCGDBRFPQENF-UHFFFAOYSA-N
MW591.65 g/mol
LogP6.18
Rot. Bonds9

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

3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694641) has the molecular formula C33H30FN7O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694641
Molecular FormulaC33H30FN7O3
Molecular Weight591.65 g/mol
Exact Mass591.24
IUPAC Name3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C33H30FN7O3/c34-24-14-28(43-19-26-17-36-21-40(26)18-22-4-2-1-3-5-22)16-29(15-24)44-27-8-6-23(7-9-27)31-30-32(35)37-20-38-33(30)41(39-31)25-10-12-42-13-11-25/h1-9,14-17,20-21,25H,10-13,18-19H2,(H2,35,37,38)
InChIKeyMCJCGDBRFPQENF-UHFFFAOYSA-N
XLogP6.18
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 56.18
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-benzylimidazol-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-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694641) is 3-[4-[3-[(3-benzylimidazol-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-benzylimidazol-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-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MCJCGDBRFPQENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O3/c34-24-14-28(43-19-26-17-36-21-40(26)18-22-4-2-1-3-5-22)16-29(15-24)44-27-8-6-23(7-9-27)31-30-32(35)37-20-38-33(30)41(39-31)25-10-12-42-13-11-25/h1-9,14-17,20-21,25H,10-13,18-19H2,(H2,35,37,38).
What are the key properties of 3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 591.65 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3-benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).