3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C43H43ClN8O5 — CID 167091262

About 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091262) has the molecular formula C43H43ClN8O5 and a molecular weight of 787.32 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 167091262
• Molecular Formula: C43H43ClN8O5
• Molecular Weight: 787.32 g/mol
• Exact Mass: 786.30
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C43H43ClN8O5/c1-43(2,30-19-28(23-45)20-31(44)21-30)29-3-6-34(7-4-29)57-26-32-11-13-46-42(47-32)50-17-15-49(16-18-50)24-27-12-14-51(25-27)33-5-8-35-36(22-33)41(56)52(40(35)55)37-9-10-38(53)48-39(37)54/h3-8,11,13,19-22,27,37H,9-10,12,14-18,24-26H2,1-2H3,(H,48,53,54)
• InChIKey: PQKQXBTVXMCEJT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 152.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.32
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167091262) is 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is PQKQXBTVXMCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43ClN8O5/c1-43(2,30-19-28(23-45)20-31(44)21-30)29-3-6-34(7-4-29)57-26-32-11-13-46-42(47-32)50-17-15-49(16-18-50)24-27-12-14-51(25-27)33-5-8-35-36(22-33)41(56)52(40(35)55)37-9-10-38(53)48-39(37)54/h3-8,11,13,19-22,27,37H,9-10,12,14-18,24-26H2,1-2H3,(H,48,53,54).

What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 787.32 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167091262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).