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

C27H24FN7O3 — CID 90075700

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

3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075700) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 90075700
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cnccn4)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C27H24FN7O3/c28-18-11-22(37-15-19-14-30-7-8-31-19)13-23(12-18)38-21-3-1-17(2-4-21)25-24-26(29)32-16-33-27(24)35(34-25)20-5-9-36-10-6-20/h1-4,7-8,11-14,16,20H,5-6,9-10,15H2,(H2,29,32,33)
• InChIKey: QLOXWBDMPSTEJO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90075700) is 3-[4-[3-fluoro-5-(pyrazin-2-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-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cnccn4)c3)cc1)nn2C1CCOCC1.

What is the InChIKey of 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is QLOXWBDMPSTEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-18-11-22(37-15-19-14-30-7-8-31-19)13-23(12-18)38-21-3-1-17(2-4-21)25-24-26(29)32-16-33-27(24)35(34-25)20-5-9-36-10-6-20/h1-4,7-8,11-14,16,20H,5-6,9-10,15H2,(H2,29,32,33).

What are the key properties of 3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[3-fluoro-5-(pyrazin-2-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-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).