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

C27H26FN7O3 — CID 72694537

IUPAC3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H26FN7O3/c1-34-16-30-13-20(34)14-37-22-10-18(28)11-23(12-22)38-21-4-2-17(3-5-21)25-24-26(29)31-15-32-27(24)35(33-25)19-6-8-36-9-7-19/h2-5,10-13,15-16,19H,6-9,14H2,1H3,(H2,29,31,32)
InChIKeyKBKOWWDYJARCDF-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.67
Rot. Bonds7

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

3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694537) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694537
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H26FN7O3/c1-34-16-30-13-20(34)14-37-22-10-18(28)11-23(12-22)38-21-4-2-17(3-5-21)25-24-26(29)31-15-32-27(24)35(33-25)19-6-8-36-9-7-19/h2-5,10-13,15-16,19H,6-9,14H2,1H3,(H2,29,31,32)
InChIKeyKBKOWWDYJARCDF-UHFFFAOYSA-N
XLogP4.67
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694537) is 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KBKOWWDYJARCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-34-16-30-13-20(34)14-37-22-10-18(28)11-23(12-22)38-21-4-2-17(3-5-21)25-24-26(29)31-15-32-27(24)35(33-25)19-6-8-36-9-7-19/h2-5,10-13,15-16,19H,6-9,14H2,1H3,(H2,29,31,32).
What are the key properties of 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 515.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).