2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

C45H50ClF2N9O6 — CID 140860555

About 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6,7-difluoro-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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 140860555) has the molecular formula C45H50ClF2N9O6 and a molecular weight of 886.40 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]-6,7-difluoro-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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
• PubChem CID: 140860555
• Molecular Formula: C45H50ClF2N9O6
• Molecular Weight: 886.40 g/mol
• Exact Mass: 885.35
• IUPAC Name: 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
• SMILES: Cc1nc(N2CCC(CN3CCN(c4cc5c(c(F)c4F)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/C45H50ClF2N9O6/c1-23-33(37(50)59)24(2)52-43(51-23)55-13-11-25(12-14-55)22-53-15-17-54(18-16-53)31-20-28-34(36(48)35(31)47)40(62)56(38(28)60)30-9-10-32(58)57(39(30)61)41-44(3,4)42(45(41,5)6)63-27-8-7-26(21-49)29(46)19-27/h7-8,19-20,25,30,41-42H,9-18,22H2,1-6H3,(H2,50,59)
• InChIKey: NRTRTUONNZZQIW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 186.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.40
LogP ≤ 5	5.03
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]-6,7-difluoro-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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (CID 140860555) is 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6,7-difluoro-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]-6,7-difluoro-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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1nc(N2CCC(CN3CCN(c4cc5c(c(F)c4F)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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?

The InChIKey is NRTRTUONNZZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF2N9O6/c1-23-33(37(50)59)24(2)52-43(51-23)55-13-11-25(12-14-55)22-53-15-17-54(18-16-53)31-20-28-34(36(48)35(31)47)40(62)56(38(28)60)30-9-10-32(58)57(39(30)61)41-44(3,4)42(45(41,5)6)63-27-8-7-26(21-49)29(46)19-27/h7-8,19-20,25,30,41-42H,9-18,22H2,1-6H3,(H2,50,59).

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]-6,7-difluoro-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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 886.40 g/mol, XLogP of 5.03, 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]-6,7-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 140860555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).