4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H46N8O5S — CID 177157821

About 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177157821) has the molecular formula C45H46N8O5S and a molecular weight of 810.98 g/mol. Its IUPAC name is 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177157821
• Molecular Formula: C45H46N8O5S
• Molecular Weight: 810.98 g/mol
• Exact Mass: 810.33
• IUPAC Name: 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c(C3CCC(N4CCN(CC5CN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)sc(-c3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C45H46N8O5S/c46-42-38-39(47-26-48-42)41(59-40(38)28-11-15-32(16-12-28)58-31-5-2-1-3-6-31)29-9-13-30(14-10-29)51-21-19-50(20-22-51)23-27-24-52(25-27)34-8-4-7-33-37(34)45(57)53(44(33)56)35-17-18-36(54)49-43(35)55/h1-8,11-12,15-16,26-27,29-30,35H,9-10,13-14,17-25H2,(H2,46,47,48)(H,49,54,55)
• InChIKey: GBCZKICQOATPIZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 154.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.98
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177157821) is 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c(C3CCC(N4CCN(CC5CN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)sc(-c3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GBCZKICQOATPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O5S/c46-42-38-39(47-26-48-42)41(59-40(38)28-11-15-32(16-12-28)58-31-5-2-1-3-6-31)29-9-13-30(14-10-29)51-21-19-50(20-22-51)23-27-24-52(25-27)34-8-4-7-33-37(34)45(57)53(44(33)56)35-17-18-36(54)49-43(35)55/h1-8,11-12,15-16,26-27,29-30,35H,9-10,13-14,17-25H2,(H2,46,47,48)(H,49,54,55).

What are the key properties of 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 810.98 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177157821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).