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

C35H34FN7O4 — CID 90075617

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

3-[4-[3-fluoro-5-[[3-(2-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075617) has the molecular formula C35H34FN7O4 and a molecular weight of 635.70 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[[3-(2-phenylmethoxyethyl)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-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 90075617
• Molecular Formula: C35H34FN7O4
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.27
• IUPAC Name: 3-[4-[3-fluoro-5-[[3-(2-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4CCOCc4ccccc4)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C35H34FN7O4/c36-26-16-30(46-21-28-19-38-23-42(28)12-15-45-20-24-4-2-1-3-5-24)18-31(17-26)47-29-8-6-25(7-9-29)33-32-34(37)39-22-40-35(32)43(41-33)27-10-13-44-14-11-27/h1-9,16-19,22-23,27H,10-15,20-21H2,(H2,37,39,40)
• InChIKey: MXDNNTKEPGYQPB-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[[3-(2-phenylmethoxyethyl)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-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90075617) is 3-[4-[3-fluoro-5-[[3-(2-phenylmethoxyethyl)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-phenylmethoxyethyl)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-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncn4CCOCc4ccccc4)c3)cc1)nn2C1CCOCC1.

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

The InChIKey is MXDNNTKEPGYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O4/c36-26-16-30(46-21-28-19-38-23-42(28)12-15-45-20-24-4-2-1-3-5-24)18-31(17-26)47-29-8-6-25(7-9-29)33-32-34(37)39-22-40-35(32)43(41-33)27-10-13-44-14-11-27/h1-9,16-19,22-23,27H,10-15,20-21H2,(H2,37,39,40).

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

3-[4-[3-fluoro-5-[[3-(2-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 635.70 g/mol, XLogP of 6.35, 12 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-phenylmethoxyethyl)imidazol-4-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).