4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one

C41H46N8O5S — CID 175851715

About 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one

4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175851715) has the molecular formula C41H46N8O5S and a molecular weight of 762.94 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 175851715
• Molecular Formula: C41H46N8O5S
• Molecular Weight: 762.94 g/mol
• Exact Mass: 762.33
• IUPAC Name: 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)COCCOCCSc2cccc3c2CN(C2CCCNC2)C3=O)CC1
• InChI: InChI=1S/C41H46N8O5S/c42-39-37-38(28-11-13-32(14-12-28)54-31-7-2-1-3-8-31)46-49(40(37)45-27-44-39)29-15-18-47(19-16-29)36(50)26-53-21-20-52-22-23-55-35-10-4-9-33-34(35)25-48(41(33)51)30-6-5-17-43-24-30/h1-4,7-14,27,29-30,43H,5-6,15-26H2,(H2,42,44,45)
• InChIKey: PWNWASPULXBVRY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 149.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one?

The IUPAC name of 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175851715) is 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one?

The canonical SMILES for 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)COCCOCCSc2cccc3c2CN(C2CCCNC2)C3=O)CC1.

What is the InChIKey of 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one?

The InChIKey is PWNWASPULXBVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O5S/c42-39-37-38(28-11-13-32(14-12-28)54-31-7-2-1-3-8-31)46-49(40(37)45-27-44-39)29-15-18-47(19-16-29)36(50)26-53-21-20-52-22-23-55-35-10-4-9-33-34(35)25-48(41(33)51)30-6-5-17-43-24-30/h1-4,7-14,27,29-30,43H,5-6,15-26H2,(H2,42,44,45).

What are the key properties of 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one?

4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 762.94 g/mol, XLogP of 5.56, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175851715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).