4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid

C33H41N7O3 — CID 155345368

About 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid

4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid (PubChem CID 155345368) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 155345368
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)(CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C1CCN(C(=O)O)CC1
• InChI: InChI=1S/C33H41N7O3/c1-33(2,24-12-19-39(20-13-24)32(41)42)16-21-38-17-14-25(15-18-38)40-31-28(30(34)35-22-36-31)29(37-40)23-8-10-27(11-9-23)43-26-6-4-3-5-7-26/h3-11,22,24-25H,12-21H2,1-2H3,(H,41,42)(H2,34,35,36)
• InChIKey: OZJWYWXKBMCKRG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid (CID 155345368) is 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid is CC(C)(CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid?

The InChIKey is OZJWYWXKBMCKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-33(2,24-12-19-39(20-13-24)32(41)42)16-21-38-17-14-25(15-18-38)40-31-28(30(34)35-22-36-31)29(37-40)23-8-10-27(11-9-23)43-26-6-4-3-5-7-26/h3-11,22,24-25H,12-21H2,1-2H3,(H,41,42)(H2,34,35,36).

What are the key properties of 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid?

4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 583.74 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).