4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide

C42H46N12O5S — CID 164540865

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide (PubChem CID 164540865) has the molecular formula C42H46N12O5S and a molecular weight of 830.98 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide
• PubChem CID: 164540865
• Molecular Formula: C42H46N12O5S
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.34
• IUPAC Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CC6CC5CN6c5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1
• InChI: InChI=1S/C42H46N12O5S/c1-2-60(58,59)52-25-42(26-52,15-16-43)54-22-29(21-46-54)37-35-14-18-44-38(35)50-41(49-37)47-30-8-4-28(5-9-30)39(56)45-17-3-19-51-23-33-20-32(51)24-53(33)31-10-6-27(7-11-31)34-12-13-36(55)48-40(34)57/h4-11,14,18,21-22,32-34H,2-3,12-13,15,17,19-20,23-26H2,1H3,(H,45,56)(H,48,55,57)(H2,44,47,49,50)
• InChIKey: RSFUBQJFNCMAGS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 214.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide?

The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide (CID 164540865) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide.

What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide?

The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CC6CC5CN6c5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1.

What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide?

The InChIKey is RSFUBQJFNCMAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N12O5S/c1-2-60(58,59)52-25-42(26-52,15-16-43)54-22-29(21-46-54)37-35-14-18-44-38(35)50-41(49-37)47-30-8-4-28(5-9-30)39(56)45-17-3-19-51-23-33-20-32(51)24-53(33)31-10-6-27(7-11-31)34-12-13-36(55)48-40(34)57/h4-11,14,18,21-22,32-34H,2-3,12-13,15,17,19-20,23-26H2,1H3,(H,45,56)(H,48,55,57)(H2,44,47,49,50).

What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide?

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide has a molecular weight of 830.98 g/mol, XLogP of 3.44, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide is sourced from PubChem (CID 164540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).