2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C₂₈H₂₄F₂N₈O₂ — CID 175373048

About 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 175373048) has the molecular formula C₂₈H₂₄F₂N₈O₂ and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 175373048
• Molecular Formula: C₂₈H₂₄F₂N₈O₂
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#CC(=CC1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H24F2N8O2/c29-20-4-1-5-21(30)25(20)40-22-9-8-17(13-33-22)24-23-26(32)34-15-35-27(23)38(36-24)19-3-2-10-37(14-19)28(39)18(12-31)11-16-6-7-16/h1,4-5,8-9,11,13,15-16,19H,2-3,6-7,10,14H2,(H2,32,34,35)
• InChIKey: PUUHADKDKRVIFQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 135.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 175373048) is 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

What is the SMILES notation for 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The canonical SMILES for 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#CC(=CC1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1.

What is the InChIKey of 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The InChIKey is PUUHADKDKRVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O2/c29-20-4-1-5-21(30)25(20)40-22-9-8-17(13-33-22)24-23-26(32)34-15-35-27(23)38(36-24)19-3-2-10-37(14-19)28(39)18(12-31)11-16-6-7-16/h1,4-5,8-9,11,13,15-16,19H,2-3,6-7,10,14H2,(H2,32,34,35).

What are the key properties of 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 542.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 175373048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175373048 — identifiers, structure, computed properties (public domain)

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