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

C31H32FN7O3 — CID 72694737

IUPAC3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4C4CCCC4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C31H32FN7O3/c32-21-13-26(41-17-24-16-34-19-38(24)22-3-1-2-4-22)15-27(14-21)42-25-7-5-20(6-8-25)29-28-30(33)35-18-36-31(28)39(37-29)23-9-11-40-12-10-23/h5-8,13-16,18-19,22-23H,1-4,9-12,17H2,(H2,33,35,36)
InChIKeyRQYGMHIFMVOHRP-UHFFFAOYSA-N
MW569.64 g/mol
LogP6.25
Rot. Bonds8

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

3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694737) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694737
Molecular FormulaC31H32FN7O3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Name3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4C4CCCC4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C31H32FN7O3/c32-21-13-26(41-17-24-16-34-19-38(24)22-3-1-2-4-22)15-27(14-21)42-25-7-5-20(6-8-25)29-28-30(33)35-18-36-31(28)39(37-29)23-9-11-40-12-10-23/h5-8,13-16,18-19,22-23H,1-4,9-12,17H2,(H2,33,35,36)
InChIKeyRQYGMHIFMVOHRP-UHFFFAOYSA-N
XLogP6.25
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 56.25
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-cyclopentylimidazol-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-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694737) is 3-[4-[3-[(3-cyclopentylimidazol-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-cyclopentylimidazol-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-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4C4CCCC4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RQYGMHIFMVOHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c32-21-13-26(41-17-24-16-34-19-38(24)22-3-1-2-4-22)15-27(14-21)42-25-7-5-20(6-8-25)29-28-30(33)35-18-36-31(28)39(37-29)23-9-11-40-12-10-23/h5-8,13-16,18-19,22-23H,1-4,9-12,17H2,(H2,33,35,36).
What are the key properties of 3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-[(3-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 569.64 g/mol, XLogP of 6.25, 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-cyclopentylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).