1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

C25H23N7O2 — CID 123161890

About 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 123161890) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 123161890
• Molecular Formula: C25H23N7O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.19
• IUPAC Name: 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H23N7O2/c1-2-6-21(33)31-13-11-17(12-14-31)32-25-22(24(26)28-16-29-25)23(30-32)20-10-9-19(15-27-20)34-18-7-4-3-5-8-18/h3-5,7-10,15-17H,11-14H2,1H3,(H2,26,28,29)
• InChIKey: PWHXIUFAKPLZPH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 123161890) is 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is PWHXIUFAKPLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-2-6-21(33)31-13-11-17(12-14-31)32-25-22(24(26)28-16-29-25)23(30-32)20-10-9-19(15-27-20)34-18-7-4-3-5-8-18/h3-5,7-10,15-17H,11-14H2,1H3,(H2,26,28,29).

What are the key properties of 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 453.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 123161890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).