5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide

C44H55N9O5 — CID 165147157

About 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide

5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide (PubChem CID 165147157) has the molecular formula C44H55N9O5 and a molecular weight of 789.98 g/mol. Its IUPAC name is 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide
• PubChem CID: 165147157
• Molecular Formula: C44H55N9O5
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.43
• IUPAC Name: 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide
• SMILES: Cc1cc(OC2C(C)(C)C(N(C(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(N)=O)nc6)CC5)CC4)cc3)[C@H]3CCC(=O)NC3=O)C2(C)C)cc(C)c1C#N
• InChI: InChI=1S/C44H55N9O5/c1-27-21-33(22-28(2)34(27)23-45)58-42-43(3,4)41(44(42,5)6)53(35-11-12-36(54)49-39(35)56)40(57)30-7-9-31(10-8-30)51-15-13-29(14-16-51)26-50-17-19-52(20-18-50)32-24-47-38(37(46)55)48-25-32/h7-10,21-22,24-25,29,35,41-42H,11-20,26H2,1-6H3,(H2,46,55)(H,49,54,56)/t35-,41?,42?/m0/s1
• InChIKey: LBGCBFVPHIVKCU-HWLPYYFHSA-N
• XLogP: 4.23
• TPSA: 178.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide?

The IUPAC name of 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide (CID 165147157) is 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide?

The canonical SMILES for 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide is Cc1cc(OC2C(C)(C)C(N(C(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(N)=O)nc6)CC5)CC4)cc3)[C@H]3CCC(=O)NC3=O)C2(C)C)cc(C)c1C#N.

What is the InChIKey of 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide?

The InChIKey is LBGCBFVPHIVKCU-HWLPYYFHSA-N. The full InChI is InChI=1S/C44H55N9O5/c1-27-21-33(22-28(2)34(27)23-45)58-42-43(3,4)41(44(42,5)6)53(35-11-12-36(54)49-39(35)56)40(57)30-7-9-31(10-8-30)51-15-13-29(14-16-51)26-50-17-19-52(20-18-50)32-24-47-38(37(46)55)48-25-32/h7-10,21-22,24-25,29,35,41-42H,11-20,26H2,1-6H3,(H2,46,55)(H,49,54,56)/t35-,41?,42?/m0/s1.

What are the key properties of 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide?

5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide has a molecular weight of 789.98 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 165147157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).