1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C₃₃H₄₀N₈O — CID 155345432

About 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155345432) has the molecular formula C₃₃H₄₀N₈O and a molecular weight of 564.74 g/mol. Its IUPAC name is 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 155345432
• Molecular Formula: C₃₃H₄₀N₈O
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.33
• IUPAC Name: 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCC3(CC2)CN(C2CNC2)C3)CC1
• InChI: InChI=1S/C33H40N8O/c34-31-29-30(23-6-8-28(9-7-23)42-27-4-2-1-3-5-27)38-41(32(29)37-22-36-31)25-12-16-39(17-13-25)24-10-14-33(15-11-24)20-40(21-33)26-18-35-19-26/h1-9,22,24-26,35H,10-21H2,(H2,34,36,37)
• InChIKey: KMGZPVNZEALNPD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 155345432) is 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCC3(CC2)CN(C2CNC2)C3)CC1.

What is the InChIKey of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is KMGZPVNZEALNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O/c34-31-29-30(23-6-8-28(9-7-23)42-27-4-2-1-3-5-27)38-41(32(29)37-22-36-31)25-12-16-39(17-13-25)24-10-14-33(15-11-24)20-40(21-33)26-18-35-19-26/h1-9,22,24-26,35H,10-21H2,(H2,34,36,37).

What are the key properties of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 564.74 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155345432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155345432 — identifiers, structure, computed properties (public domain)

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