4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H48N8O5S — CID 166472956

About 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166472956) has the molecular formula C44H48N8O5S and a molecular weight of 800.99 g/mol. Its IUPAC name is 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166472956
• Molecular Formula: C44H48N8O5S
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.35
• IUPAC Name: 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCCCCCCCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C44H48N8O5S/c45-40-38-39(29-18-20-32(21-19-29)57-31-14-7-6-8-15-31)49-52(41(38)47-28-46-40)30-13-12-25-50(27-30)24-9-4-2-1-3-5-10-26-58-35-17-11-16-33-37(35)44(56)51(43(33)55)34-22-23-36(53)48-42(34)54/h6-8,11,14-21,28,30,34H,1-5,9-10,12-13,22-27H2,(H2,45,46,47)(H,48,53,54)/t30-,34?/m1/s1
• InChIKey: OBVITKIFCWBGAN-AMLLJQFGSA-N
• XLogP: 7.43
• TPSA: 165.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166472956) is 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCCCCCCCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OBVITKIFCWBGAN-AMLLJQFGSA-N. The full InChI is InChI=1S/C44H48N8O5S/c45-40-38-39(29-18-20-32(21-19-29)57-31-14-7-6-8-15-31)49-52(41(38)47-28-46-40)30-13-12-25-50(27-30)24-9-4-2-1-3-5-10-26-58-35-17-11-16-33-37(35)44(56)51(43(33)55)34-22-23-36(53)48-42(34)54/h6-8,11,14-21,28,30,34H,1-5,9-10,12-13,22-27H2,(H2,45,46,47)(H,48,53,54)/t30-,34?/m1/s1.

What are the key properties of 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 800.99 g/mol, XLogP of 7.43, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166472956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).