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

C18H17FN6O2 — CID 137148297

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

1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 137148297) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 137148297
• Molecular Formula: C18H17FN6O2
• Molecular Weight: 368.37 g/mol
• Exact Mass: 368.14
• IUPAC Name: 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(O)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C18H17FN6O2/c1-2-14(27)24-6-5-10(8-24)25-18-15(17(20)21-9-22-18)16(23-25)12-4-3-11(26)7-13(12)19/h2-4,7,9-10,26H,1,5-6,8H2,(H2,20,21,22)
• InChIKey: FFPNTHXBLJJVEP-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.37
LogP ≤ 5	1.88
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 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 137148297) is 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc(O)cc3F)c3c(N)ncnc32)C1.

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

The InChIKey is FFPNTHXBLJJVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2/c1-2-14(27)24-6-5-10(8-24)25-18-15(17(20)21-9-22-18)16(23-25)12-4-3-11(26)7-13(12)19/h2-4,7,9-10,26H,1,5-6,8H2,(H2,20,21,22).

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

1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 368.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137148297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).