4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid

C33H40N8O4 — CID 175220757

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

4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 175220757) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid
• PubChem CID: 175220757
• Molecular Formula: C33H40N8O4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.32
• IUPAC Name: 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid
• SMILES: CC(C)(C)C1CN(CC(=O)N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CCN1C(=O)O
• InChI: InChI=1S/C33H40N8O4/c1-33(2,3)26-19-38(17-18-40(26)32(43)44)20-27(42)39-15-13-23(14-16-39)41-31-28(30(34)35-21-36-31)29(37-41)22-9-11-25(12-10-22)45-24-7-5-4-6-8-24/h4-12,21,23,26H,13-20H2,1-3H3,(H,43,44)(H2,34,35,36)
• InChIKey: WLZNDIOHBJIUTR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 175220757) is 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(CC(=O)N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CCN1C(=O)O.

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

The InChIKey is WLZNDIOHBJIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O4/c1-33(2,3)26-19-38(17-18-40(26)32(43)44)20-27(42)39-15-13-23(14-16-39)41-31-28(30(34)35-21-36-31)29(37-41)22-9-11-25(12-10-22)45-24-7-5-4-6-8-24/h4-12,21,23,26H,13-20H2,1-3H3,(H,43,44)(H2,34,35,36).

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

4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 612.74 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175220757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).