1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone

C₃₁H₃₂N₈O — CID 159863796

About 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone

1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone (PubChem CID 159863796) has the molecular formula C₃₁H₃₂N₈O and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
• PubChem CID: 159863796
• Molecular Formula: C₃₁H₃₂N₈O
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.27
• IUPAC Name: 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C2CC(n3nc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C31H32N8O/c1-19-25(10-8-22-9-11-26(35-28(19)22)21-6-4-3-5-7-21)29-27-30(32)33-18-34-31(27)39(36-29)24-16-23(17-24)38-14-12-37(13-15-38)20(2)40/h3-11,18,23-24H,12-17H2,1-2H3,(H2,32,33,34)
• InChIKey: PUFCFCPLVRHDTI-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone (CID 159863796) is 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CC(n3nc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?

The InChIKey is PUFCFCPLVRHDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-19-25(10-8-22-9-11-26(35-28(19)22)21-6-4-3-5-7-21)29-27-30(32)33-18-34-31(27)39(36-29)24-16-23(17-24)38-14-12-37(13-15-38)20(2)40/h3-11,18,23-24H,12-17H2,1-2H3,(H2,32,33,34).

What are the key properties of 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone?

1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone has a molecular weight of 532.65 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159863796 — identifiers, structure, computed properties (public domain)

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