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

C30H32FN7O3 — CID 72694640

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

3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694640) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[[3-(2-methylpropyl)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-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72694640
• Molecular Formula: C30H32FN7O3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: 3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C30H32FN7O3/c1-19(2)15-37-18-33-14-23(37)16-40-25-11-21(31)12-26(13-25)41-24-5-3-20(4-6-24)28-27-29(32)34-17-35-30(27)38(36-28)22-7-9-39-10-8-22/h3-6,11-14,17-19,22H,7-10,15-16H2,1-2H3,(H2,32,34,35)
• InChIKey: WURLGBBMYJMJGC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[[3-(2-methylpropyl)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-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694640) is 3-[4-[3-fluoro-5-[[3-(2-methylpropyl)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-methylpropyl)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-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.

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

The InChIKey is WURLGBBMYJMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-19(2)15-37-18-33-14-23(37)16-40-25-11-21(31)12-26(13-25)41-24-5-3-20(4-6-24)28-27-29(32)34-17-35-30(27)38(36-28)22-7-9-39-10-8-22/h3-6,11-14,17-19,22H,7-10,15-16H2,1-2H3,(H2,32,34,35).

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

3-[4-[3-fluoro-5-[[3-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 557.63 g/mol, XLogP of 5.79, 9 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-(2-methylpropyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).