3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide

C24H23FN6O2 — CID 175688717

About 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide

3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide (PubChem CID 175688717) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 175688717
• Molecular Formula: C24H23FN6O2
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.19
• IUPAC Name: 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide
• SMILES: COc1ccc(-c2nn(C(C)c3cccc(C=C(C)C(N)=O)c3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C24H23FN6O2/c1-13(23(27)32)9-15-5-4-6-16(10-15)14(2)31-24-20(22(26)28-12-29-24)21(30-31)17-7-8-19(33-3)18(25)11-17/h4-12,14H,1-3H3,(H2,27,32)(H2,26,28,29)
• InChIKey: MBFVRVKYJUTERD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide (CID 175688717) is 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide is COc1ccc(-c2nn(C(C)c3cccc(C=C(C)C(N)=O)c3)c3ncnc(N)c23)cc1F.

What is the InChIKey of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?

The InChIKey is MBFVRVKYJUTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-13(23(27)32)9-15-5-4-6-16(10-15)14(2)31-24-20(22(26)28-12-29-24)21(30-31)17-7-8-19(33-3)18(25)11-17/h4-12,14H,1-3H3,(H2,27,32)(H2,26,28,29).

What are the key properties of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?

3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 175688717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).