1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone

C44H57N7O2 — CID 170074803

About 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone

1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone (PubChem CID 170074803) has the molecular formula C44H57N7O2 and a molecular weight of 715.99 g/mol. Its IUPAC name is 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone
• PubChem CID: 170074803
• Molecular Formula: C44H57N7O2
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.46
• IUPAC Name: 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone
• SMILES: CCC1CC2CC(C)CC(CC(=O)N3CCC4(CC3)CC(N3CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC3)C4)(C1)C2
• InChI: InChI=1S/C44H57N7O2/c1-3-31-22-32-21-30(2)23-44(24-31,25-32)28-38(52)50-19-15-43(16-20-50)26-35(27-43)49-17-13-34(14-18-49)51-42-39(41(45)46-29-47-42)40(48-51)33-9-11-37(12-10-33)53-36-7-5-4-6-8-36/h4-12,29-32,34-35H,3,13-28H2,1-2H3,(H2,45,46,47)
• InChIKey: WLAUQLGTQSXUBN-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone?

The IUPAC name of 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone (CID 170074803) is 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone.

What is the SMILES notation for 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone?

The canonical SMILES for 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone is CCC1CC2CC(C)CC(CC(=O)N3CCC4(CC3)CC(N3CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC3)C4)(C1)C2.

What is the InChIKey of 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone?

The InChIKey is WLAUQLGTQSXUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O2/c1-3-31-22-32-21-30(2)23-44(24-31,25-32)28-38(52)50-19-15-43(16-20-50)26-35(27-43)49-17-13-34(14-18-49)51-42-39(41(45)46-29-47-42)40(48-51)33-9-11-37(12-10-33)53-36-7-5-4-6-8-36/h4-12,29-32,34-35H,3,13-28H2,1-2H3,(H2,45,46,47).

What are the key properties of 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone?

1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone has a molecular weight of 715.99 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone is sourced from PubChem (CID 170074803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).