4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide

C38H41N11O3S — CID 164540957

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide (PubChem CID 164540957) has the molecular formula C38H41N11O3S and a molecular weight of 731.89 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide
• PubChem CID: 164540957
• Molecular Formula: C38H41N11O3S
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.31
• IUPAC Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide
• SMILES: CCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1
• InChI: InChI=1S/C38H41N11O3S/c1-2-53-48-23-38(24-48,16-17-39)49-22-27(21-43-49)33-31-15-20-41-34(31)47-37(46-33)44-29-11-7-26(8-12-29)35(51)42-19-4-3-18-40-28-9-5-25(6-10-28)30-13-14-32(50)45-36(30)52/h5-12,15,20-22,30,40H,2-4,13-14,16,18-19,23-24H2,1H3,(H,42,51)(H,45,50,52)(H2,41,44,46,47)
• InChIKey: URHGROCCNROZIM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 185.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide?

The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide (CID 164540957) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide.

What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide?

The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide is CCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1.

What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide?

The InChIKey is URHGROCCNROZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N11O3S/c1-2-53-48-23-38(24-48,16-17-39)49-22-27(21-43-49)33-31-15-20-41-34(31)47-37(46-33)44-29-11-7-26(8-12-29)35(51)42-19-4-3-18-40-28-9-5-25(6-10-28)30-13-14-32(50)45-36(30)52/h5-12,15,20-22,30,40H,2-4,13-14,16,18-19,23-24H2,1H3,(H,42,51)(H,45,50,52)(H2,41,44,46,47).

What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide?

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide has a molecular weight of 731.89 g/mol, XLogP of 5.30, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide is sourced from PubChem (CID 164540957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).