1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one

C20H21FN6O2 — CID 162718160

About 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one

1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 162718160) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 162718160
• Molecular Formula: C20H21FN6O2
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.17
• IUPAC Name: 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)N1CCC(n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C20H21FN6O2/c1-11(2)20(28)26-7-6-13(9-26)27-19-16(18(22)23-10-24-19)17(25-27)12-4-5-15(29-3)14(21)8-12/h4-5,8,10,13H,1,6-7,9H2,2-3H3,(H2,22,23,24)
• InChIKey: UEWTWTHSRIZBSX-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
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 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 162718160) is 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCC(n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)C1.

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

The InChIKey is UEWTWTHSRIZBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11(2)20(28)26-7-6-13(9-26)27-19-16(18(22)23-10-24-19)17(25-27)12-4-5-15(29-3)14(21)8-12/h4-5,8,10,13H,1,6-7,9H2,2-3H3,(H2,22,23,24).

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

1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 396.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 162718160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).