2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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

C45H51ClFN9O6 — CID 140860582

About 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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-(3-chloro-4-cyanophenoxy)-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 140860582) has the molecular formula C45H51ClFN9O6 and a molecular weight of 868.41 g/mol. Its IUPAC name is 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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-(3-chloro-4-cyanophenoxy)-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: 140860582
• Molecular Formula: C45H51ClFN9O6
• Molecular Weight: 868.41 g/mol
• Exact Mass: 867.36
• IUPAC Name: 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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: Cc1nc(N2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)C4=O)C5=O)CC3)CC2)nc(C)c1C(N)=O
• InChI: InChI=1S/C45H51ClFN9O6/c1-24-36(37(49)58)25(2)51-43(50-24)54-13-11-26(12-14-54)23-52-15-17-53(18-16-52)34-21-30-29(20-32(34)47)38(59)55(39(30)60)33-9-10-35(57)56(40(33)61)41-44(3,4)42(45(41,5)6)62-28-8-7-27(22-48)31(46)19-28/h7-8,19-21,26,33,41-42H,9-18,23H2,1-6H3,(H2,49,58)
• InChIKey: ALXXNQDJRANENU-UHFFFAOYSA-N
• XLogP: 4.89
• 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	868.41
LogP ≤ 5	4.89
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-(3-chloro-4-cyanophenoxy)-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-(3-chloro-4-cyanophenoxy)-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 140860582) is 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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-(3-chloro-4-cyanophenoxy)-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-(3-chloro-4-cyanophenoxy)-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 Cc1nc(N2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)C4=O)C5=O)CC3)CC2)nc(C)c1C(N)=O.

What is the InChIKey of 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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 ALXXNQDJRANENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClFN9O6/c1-24-36(37(49)58)25(2)51-43(50-24)54-13-11-26(12-14-54)23-52-15-17-53(18-16-52)34-21-30-29(20-32(34)47)38(59)55(39(30)60)33-9-10-35(57)56(40(33)61)41-44(3,4)42(45(41,5)6)62-28-8-7-27(22-48)31(46)19-28/h7-8,19-21,26,33,41-42H,9-18,23H2,1-6H3,(H2,49,58).

What are the key properties of 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-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-(3-chloro-4-cyanophenoxy)-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 868.41 g/mol, XLogP of 4.89, 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-(3-chloro-4-cyanophenoxy)-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 140860582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).