1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one

C26H26N6O2 — CID 175338957

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one (PubChem CID 175338957) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one
• PubChem CID: 175338957
• Molecular Formula: C26H26N6O2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.21
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one
• SMILES: C=CCC(=O)C1NCCCC1n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C26H26N6O2/c1-2-7-21(33)24-20(10-6-15-28-24)32-26-22(25(27)29-16-30-26)23(31-32)17-11-13-19(14-12-17)34-18-8-4-3-5-9-18/h2-5,8-9,11-14,16,20,24,28H,1,6-7,10,15H2,(H2,27,29,30)
• InChIKey: FGECWYSNDWYHGE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one (CID 175338957) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one is C=CCC(=O)C1NCCCC1n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

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

The InChIKey is FGECWYSNDWYHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-7-21(33)24-20(10-6-15-28-24)32-26-22(25(27)29-16-30-26)23(31-32)17-11-13-19(14-12-17)34-18-8-4-3-5-9-18/h2-5,8-9,11-14,16,20,24,28H,1,6-7,10,15H2,(H2,27,29,30).

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one has a molecular weight of 454.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]but-3-en-1-one is sourced from PubChem (CID 175338957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).