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

C52H62Cl2N10O5 — CID 163378232

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378232) has the molecular formula C52H62Cl2N10O5 and a molecular weight of 978.04 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 163378232
• Molecular Formula: C52H62Cl2N10O5
• Molecular Weight: 978.04 g/mol
• Exact Mass: 976.43
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CN4CCC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)CC4)CC3)c21
• InChI: InChI=1S/C52H62Cl2N10O5/c1-52(2,39-29-37(31-55)48(43(54)30-39)68-28-18-53)38-7-9-42(10-8-38)69-34-40-13-19-56-50(57-40)63-26-24-62(25-27-63)41-16-22-60(23-17-41)32-35-14-20-61(21-15-35)33-36-5-4-6-44-47(36)59(3)51(67)64(44)45-11-12-46(65)58-49(45)66/h4-10,13,19,29-30,35,41,45H,11-12,14-18,20-28,32-34H2,1-3H3,(H,58,65,66)
• InChIKey: CFVFEWWJTPAOSM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 154.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.04
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378232) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

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

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CN4CCC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)CC4)CC3)c21.

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

The InChIKey is CFVFEWWJTPAOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62Cl2N10O5/c1-52(2,39-29-37(31-55)48(43(54)30-39)68-28-18-53)38-7-9-42(10-8-38)69-34-40-13-19-56-50(57-40)63-26-24-62(25-27-63)41-16-22-60(23-17-41)32-35-14-20-61(21-15-35)33-36-5-4-6-44-47(36)59(3)51(67)64(44)45-11-12-46(65)58-49(45)66/h4-10,13,19,29-30,35,41,45H,11-12,14-18,20-28,32-34H2,1-3H3,(H,58,65,66).

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 978.04 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[1-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).