3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid

C38H50N8O3 — CID 155345536

About 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 155345536) has the molecular formula C38H50N8O3 and a molecular weight of 666.87 g/mol. Its IUPAC name is 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 155345536
• Molecular Formula: C38H50N8O3
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.40
• IUPAC Name: 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(CN1CCC(N2CCC(CN3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)CC1)C(=O)O
• InChI: InChI=1S/C38H50N8O3/c1-38(2,37(47)48)25-44-20-14-29(15-21-44)45-22-12-27(13-23-45)24-43-18-16-30(17-19-43)46-36-33(35(39)40-26-41-36)34(42-46)28-8-10-32(11-9-28)49-31-6-4-3-5-7-31/h3-11,26-27,29-30H,12-25H2,1-2H3,(H,47,48)(H2,39,40,41)
• InChIKey: BJCAKSITAZGRMI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 155345536) is 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCC(N2CCC(CN3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)CC1)C(=O)O.

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

The InChIKey is BJCAKSITAZGRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O3/c1-38(2,37(47)48)25-44-20-14-29(15-21-44)45-22-12-27(13-23-45)24-43-18-16-30(17-19-43)46-36-33(35(39)40-26-41-36)34(42-46)28-8-10-32(11-9-28)49-31-6-4-3-5-7-31/h3-11,26-27,29-30H,12-25H2,1-2H3,(H,47,48)(H2,39,40,41).

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

3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 666.87 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).