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

C27H24FN7O3 — CID 72694637

IUPAC3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncnc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C27H24FN7O3/c28-19-9-22(37-14-17-12-30-15-31-13-17)11-23(10-19)38-21-3-1-18(2-4-21)25-24-26(29)32-16-33-27(24)35(34-25)20-5-7-36-8-6-20/h1-4,9-13,15-16,20H,5-8,14H2,(H2,29,32,33)
InChIKeyCTNWBHQKNTYXKA-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.73
Rot. Bonds7

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

3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694637) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694637
Molecular FormulaC27H24FN7O3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncnc4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C27H24FN7O3/c28-19-9-22(37-14-17-12-30-15-31-13-17)11-23(10-19)38-21-3-1-18(2-4-21)25-24-26(29)32-16-33-27(24)35(34-25)20-5-7-36-8-6-20/h1-4,9-13,15-16,20H,5-8,14H2,(H2,29,32,33)
InChIKeyCTNWBHQKNTYXKA-UHFFFAOYSA-N
XLogP4.73
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.73
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-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694637) is 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncnc4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CTNWBHQKNTYXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-19-9-22(37-14-17-12-30-15-31-13-17)11-23(10-19)38-21-3-1-18(2-4-21)25-24-26(29)32-16-33-27(24)35(34-25)20-5-7-36-8-6-20/h1-4,9-13,15-16,20H,5-8,14H2,(H2,29,32,33).
What are the key properties of 3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 513.53 g/mol, XLogP of 4.73, 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-(pyrimidin-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).