2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile

C₃₂H₂₉N₇O₃ — CID 72695545

About 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile

2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile (PubChem CID 72695545) has the molecular formula C₃₂H₂₉N₇O₃ and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile
• PubChem CID: 72695545
• Molecular Formula: C₃₂H₂₉N₇O₃
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile
• SMILES: CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5C#N)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H29N7O3/c1-21(40)38-15-5-8-25(18-38)39-32-29(31(34)35-20-36-32)30(37-39)22-11-13-26(14-12-22)42-28-10-4-9-27(16-28)41-19-24-7-3-2-6-23(24)17-33/h2-4,6-7,9-14,16,20,25H,5,8,15,18-19H2,1H3,(H2,34,35,36)/t25-/m1/s1
• InChIKey: XRAVLTBOSAYOFX-RUZDIDTESA-N
• XLogP: 5.50
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile (CID 72695545) is 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile is CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5C#N)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?

The InChIKey is XRAVLTBOSAYOFX-RUZDIDTESA-N. The full InChI is InChI=1S/C32H29N7O3/c1-21(40)38-15-5-8-25(18-38)39-32-29(31(34)35-20-36-32)30(37-39)22-11-13-26(14-12-22)42-28-10-4-9-27(16-28)41-19-24-7-3-2-6-23(24)17-33/h2-4,6-7,9-14,16,20,25H,5,8,15,18-19H2,1H3,(H2,34,35,36)/t25-/m1/s1.

What are the key properties of 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile?

2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile has a molecular weight of 559.63 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[1-[(3R)-1-acetylpiperidin-3-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 72695545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72695545 — identifiers, structure, computed properties (public domain)

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