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

C31H28N6O2 — CID 169098733

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 169098733) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 169098733
• Molecular Formula: C31H28N6O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)C=Cc2ccccc2)C1
• InChI: InChI=1S/C31H28N6O2/c32-30-28-29(23-14-16-26(17-15-23)39-25-11-5-2-6-12-25)35-37(31(28)34-21-33-30)24-10-7-19-36(20-24)27(38)18-13-22-8-3-1-4-9-22/h1-6,8-9,11-18,21,24H,7,10,19-20H2,(H2,32,33,34)
• InChIKey: HLUFLVMCLDSYPT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 169098733) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)C=Cc2ccccc2)C1.

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

The InChIKey is HLUFLVMCLDSYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2/c32-30-28-29(23-14-16-26(17-15-23)39-25-11-5-2-6-12-25)35-37(31(28)34-21-33-30)24-10-7-19-36(20-24)27(38)18-13-22-8-3-1-4-9-22/h1-6,8-9,11-18,21,24H,7,10,19-20H2,(H2,32,33,34).

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 516.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 169098733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).