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

C29H30FN7O4 — CID 90075775

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

3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075775) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 90075775
• Molecular Formula: C29H30FN7O4
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: 3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COCCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C29H30FN7O4/c1-38-11-8-36-18-32-15-22(36)16-40-24-12-20(30)13-25(14-24)41-23-4-2-19(3-5-23)27-26-28(31)33-17-34-29(26)37(35-27)21-6-9-39-10-7-21/h2-5,12-15,17-18,21H,6-11,16H2,1H3,(H2,31,33,34)
• InChIKey: RZJIWGHAMCJWJF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-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-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90075775) is 3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-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-(2-methoxyethyl)imidazol-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-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is COCCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.

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

The InChIKey is RZJIWGHAMCJWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-38-11-8-36-18-32-15-22(36)16-40-24-12-20(30)13-25(14-24)41-23-4-2-19(3-5-23)27-26-28(31)33-17-34-29(26)37(35-27)21-6-9-39-10-7-21/h2-5,12-15,17-18,21H,6-11,16H2,1H3,(H2,31,33,34).

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

3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 559.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).