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

C27H25F2N7O3 — CID 72694638

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

3-[3-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694638) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is 3-[3-fluoro-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 Name: 3-[3-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72694638
• Molecular Formula: C27H25F2N7O3
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: 3-[3-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2F)c1
• InChI: InChI=1S/C27H25F2N7O3/c1-35-15-31-12-19(35)13-38-20-9-17(28)10-21(11-20)39-23-3-2-16(8-22(23)29)25-24-26(30)32-14-33-27(24)36(34-25)18-4-6-37-7-5-18/h2-3,8-12,14-15,18H,4-7,13H2,1H3,(H2,30,32,33)
• InChIKey: PQXNPHOTXQJFMN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-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-[3-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694638) is 3-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)cc2F)c1.

What is the InChIKey of 3-[3-fluoro-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 PQXNPHOTXQJFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-35-15-31-12-19(35)13-38-20-9-17(28)10-21(11-20)39-23-3-2-16(8-22(23)29)25-24-26(30)32-14-33-27(24)36(34-25)18-4-6-37-7-5-18/h2-3,8-12,14-15,18H,4-7,13H2,1H3,(H2,30,32,33).

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

3-[3-fluoro-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 533.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-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 72694638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).