2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

C46H54FN9O6 — CID 140860616

About 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 140860616) has the molecular formula C46H54FN9O6 and a molecular weight of 847.99 g/mol. Its IUPAC name is 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
• PubChem CID: 140860616
• Molecular Formula: C46H54FN9O6
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.42
• IUPAC Name: 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
• SMILES: Cc1cc(OC2C(C)(C)C(N3C(=O)CCC(N4C(=O)c5cc(F)c(N6CCN(CC7CCN(c8nc(C)c(C(N)=O)c(C)n8)CC7)CC6)cc5C4=O)C3=O)C2(C)C)ccc1C#N
• InChI: InChI=1S/C46H54FN9O6/c1-25-20-30(9-8-29(25)23-48)62-43-45(4,5)42(46(43,6)7)56-36(57)11-10-34(41(56)61)55-39(59)31-21-33(47)35(22-32(31)40(55)60)53-18-16-52(17-19-53)24-28-12-14-54(15-13-28)44-50-26(2)37(38(49)58)27(3)51-44/h8-9,20-22,28,34,42-43H,10-19,24H2,1-7H3,(H2,49,58)
• InChIKey: JVTSGVSDTGTFFX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 186.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
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 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (CID 140860616) is 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1cc(OC2C(C)(C)C(N3C(=O)CCC(N4C(=O)c5cc(F)c(N6CCN(CC7CCN(c8nc(C)c(C(N)=O)c(C)n8)CC7)CC6)cc5C4=O)C3=O)C2(C)C)ccc1C#N.

What is the InChIKey of 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?

The InChIKey is JVTSGVSDTGTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54FN9O6/c1-25-20-30(9-8-29(25)23-48)62-43-45(4,5)42(46(43,6)7)56-36(57)11-10-34(41(56)61)55-39(59)31-21-33(47)35(22-32(31)40(55)60)53-18-16-52(17-19-53)24-28-12-14-54(15-13-28)44-50-26(2)37(38(49)58)27(3)51-44/h8-9,20-22,28,34,42-43H,10-19,24H2,1-7H3,(H2,49,58).

What are the key properties of 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?

2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 847.99 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[1-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 140860616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).