2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C46H50ClN9O5 — CID 167091528

About 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167091528) has the molecular formula C46H50ClN9O5 and a molecular weight of 844.42 g/mol. Its IUPAC name is 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 167091528
• Molecular Formula: C46H50ClN9O5
• Molecular Weight: 844.42 g/mol
• Exact Mass: 843.36
• IUPAC Name: 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCC(N4CC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)C4)C3)cc2C1=O
• InChI: InChI=1S/C46H50ClN9O5/c1-46(2,32-21-30(25-48)22-33(47)23-32)31-6-9-38(10-7-31)61-29-34-12-14-50-45(51-34)53-18-16-52(17-19-53)37-27-55(28-37)36-13-15-54(26-36)35-8-11-39-40(24-35)44(60)56(43(39)59)41(5-4-20-57)42(58)49-3/h6-12,14,20-24,36-37,41H,4-5,13,15-19,26-29H2,1-3H3,(H,49,58)
• InChIKey: ZLIGQWHPNNCPDF-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 155.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.42
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167091528) is 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCC(N4CC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)C4)C3)cc2C1=O.

What is the InChIKey of 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is ZLIGQWHPNNCPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN9O5/c1-46(2,32-21-30(25-48)22-33(47)23-32)31-6-9-38(10-7-31)61-29-34-12-14-50-45(51-34)53-18-16-52(17-19-53)37-27-55(28-37)36-13-15-54(26-36)35-8-11-39-40(24-35)44(60)56(43(39)59)41(5-4-20-57)42(58)49-3/h6-12,14,20-24,36-37,41H,4-5,13,15-19,26-29H2,1-3H3,(H,49,58).

What are the key properties of 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 844.42 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167091528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).