1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H19F2N7O2 — CID 134531728

About 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134531728) has the molecular formula C23H19F2N7O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 134531728
• Molecular Formula: C23H19F2N7O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.16
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)nc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H19F2N7O2/c1-2-18(33)31-10-9-13(11-31)32-23-19(22(26)27-12-28-23)20(30-32)14-7-8-17(29-21(14)25)34-16-6-4-3-5-15(16)24/h2-8,12-13H,1,9-11H2,(H2,26,27,28)/t13-/m1/s1
• InChIKey: LWPTZHDPCDOWSW-CYBMUJFWSA-N
• XLogP: 3.50
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134531728) is 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)nc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is LWPTZHDPCDOWSW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19F2N7O2/c1-2-18(33)31-10-9-13(11-31)32-23-19(22(26)27-12-28-23)20(30-32)14-7-8-17(29-21(14)25)34-16-6-4-3-5-15(16)24/h2-8,12-13H,1,9-11H2,(H2,26,27,28)/t13-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 463.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).